First-Principles Investigations of Low-Dimensional Nanomaterials

A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".

Deadline for manuscript submissions: closed (1 March 2023) | Viewed by 15663

Special Issue Editors

School of Physical Science and Technology, Inner Mongolia University, Hohhot 010021, China
Interests: low-dimensional nanomaterial design and exploration of first principles
Special Issues, Collections and Topics in MDPI journals
College of Chemistry and Chemical Engineering, Key Laboratory of Photonic and Electronic Bandgap Materials, Ministry of Education, Harbin Normal University, Harbin 150025, China
Interests: two-dimensional nanomaterials; catalytic performance
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Low-dimensional nanomaterials, including zero-dimensional (0D) nanoclusters (NCs), one-dimensional (1D) nanoribbons/nanotubes (NRs/NTs), and two-dimensional (2D) nanosheets (NSs), usually exhibit various physical and chemical properties in comparison with the three-dimensional bulk materials, mainly due to ample configurations in 0D NCs, edge states in 1D NRs/NTs, and a high surface-to-volume ratio in 2D NSs; therefore, low-dimensional nanomaterials can be used in a wide range of fields. At the same time, computational approaches are an effective stragegy for designing and screening the desired nanomaterials, which can significantly reduce the time and cost of experimental trials.

This Special Issue of Nanomaterials aims to present recent developments of low-dimensional nanomaterials in terms of first-principles investigations, covering structures, stability, magnetic characteristics, electronic features, mechanical properties, energy storage performance (hydrogen storage, metal ion batteries, etc.), sensing capability (gas sensors), energy conversion behavior (catalyzing hydrogen evolution reaction, oxygen reduction reaction, water splitting, carbon dioxide reduction, nitrogen reduction reaction, etc.), and the origin of their physical and chemical characteristics. For this Special Issue, we invite contributions from leading groups in this field with the objective of providing original research articles and review articles on the current state-of-the-art advances in this exciting discipline.

Prof. Dr. Fengyu Li
Prof. Dr. Jingxiang Zhao
Guest Editors

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Keywords

  • low-dimensional nanomaterials
  • first principles
  • structure
  • stability
  • physical and chemical properties
  • applications

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Published Papers (12 papers)

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Research

13 pages, 3985 KiB  
Article
First-Principles Study of B16N16 Cluster-Assembled Porous Nanomaterials
by Xin Wang, Xiaoyue Zhang, Liwei Liu, Tielei Song, Zhifeng Liu and Xin Cui
Nanomaterials 2023, 13(13), 1927; https://doi.org/10.3390/nano13131927 - 24 Jun 2023
Viewed by 854
Abstract
Owing to the similar valence electron structures between the B-N bond and the C-C bond, boron nitride, similar to carbon, can form abundant polymorphs with different frameworks, which possess rich mechanical and electronic properties. Using the hollow, cage-like B16N16 cluster [...] Read more.
Owing to the similar valence electron structures between the B-N bond and the C-C bond, boron nitride, similar to carbon, can form abundant polymorphs with different frameworks, which possess rich mechanical and electronic properties. Using the hollow, cage-like B16N16 cluster as building blocks, here, we established three new BN polymorphs with low-density porous structures, termed Cub-B16N16, Tet-B16N16, and Ort-B16N16, which have cubic (P4¯3m), tetragonal (P4/nbm), and orthomorphic (Imma) symmetries, respectively. Our density functional theory (DFT) calculations indicated that the existence of porous structure Cub-B16N16, Tet-B16N16, and Ort-B16N16 were not only energetically, dynamically, thermally and mechanically stable, they were even more stable than some known phases, such as sc-B12N12 and Hp-BN. The obtained Pugh’s ratio showed that the Cub-B16N16 and Tet-B16N16 structures were brittle materials, but Ort-B16N16 was ductile. The analysis of ideal strength, Young’s moduli, and shear moduli revealed that the proposed new phases all exhibited sizable mechanical anisotropy. Additionally, the calculation of electronic band structures and density of states showed that they were all semiconducting with a wide, indirect band gap (~3 eV). The results obtained in this work not only identified three stable BN polymorphs, they also highlighted a bottom-up way to obtain the desired materials with the clusters serving as building blocks. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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12 pages, 2857 KiB  
Article
First-Principles Study on Mechanical, Electronic, and Magnetic Properties of Room Temperature Ferromagnetic Half-Metal MnNCl Monolayer
by Yuxin Zou, Xin Wang, Liwei Liu, Tielei Song, Zhifeng Liu and Xin Cui
Nanomaterials 2023, 13(11), 1712; https://doi.org/10.3390/nano13111712 - 23 May 2023
Viewed by 1236
Abstract
Two-dimensional ferromagnetic (FM) half-metals are highly desirable for the development of multifunctional spintronic nano-devices due to their 100% spin polarization and possible interesting single-spin electronic states. Herein, using first-principles calculations based on density functional theory (DFT) with the Perdew–Burke–Ernzerhof (PBE) functional, we demonstrate [...] Read more.
Two-dimensional ferromagnetic (FM) half-metals are highly desirable for the development of multifunctional spintronic nano-devices due to their 100% spin polarization and possible interesting single-spin electronic states. Herein, using first-principles calculations based on density functional theory (DFT) with the Perdew–Burke–Ernzerhof (PBE) functional, we demonstrate that the MnNCl monolayer is a promising FM half-metal for spintronics. Specifically, we systematically investigated its mechanical, magnetic, and electronic properties. The results reveal that the MnNCl monolayer has superb mechanic, dynamic, and thermal (ab initio molecular dynamics (AIMD) simulation at 900 K) stability. More importantly, its intrinsic FM ground state has a large magnetic moment (6.16 μB), a large magnet anisotropy energy (184.5 μeV), an ultra-high Curie temperature (952 K), and a wide direct band gap (3.10 eV) in the spin-down channel. Furthermore, by applying biaxial strain, the MnNCl monolayer can still maintain its half-metallic properties and shows an enhancement of magnetic properties. These findings establish a promising new two-dimensional (2D) magnetic half-metal material, which should expand the library of 2D magnetic materials. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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12 pages, 3017 KiB  
Article
Silicate Dissolution Mechanism from Metakaolinite Using Density Functional Theory
by Mohammadreza Izadifar, Neven Ukrainczyk and Eduardus Koenders
Nanomaterials 2023, 13(7), 1196; https://doi.org/10.3390/nano13071196 - 27 Mar 2023
Cited by 8 | Viewed by 1287
Abstract
Metakaolin (MK) is a high-quality, reactive nanomaterial that holds promising potential for large-scale use in improving the sustainability of cement and concrete production. It can replace cement due to its pozzolanic reaction with calcium hydroxide and water to form cementitious compounds. Therefore, understanding [...] Read more.
Metakaolin (MK) is a high-quality, reactive nanomaterial that holds promising potential for large-scale use in improving the sustainability of cement and concrete production. It can replace cement due to its pozzolanic reaction with calcium hydroxide and water to form cementitious compounds. Therefore, understanding the dissolution mechanism is crucial to fully comprehending its pozzolanic reactivity. In this study, we present an approach for computing the activation energies required for the dissolution of metakaolin (MK) silicate units at far-from-equilibrium conditions using the improved dimer method (IDM) and the transition-state theory (TST) within density functional theory (DFT). Four different models were prepared to calculate the activation energies required for breaking oxo-bridging bonds between silicate or aluminate units. Our results showed that the activation energy for breaking the oxo-bridging bond to a silicate neighbor is higher than that to an aluminate neighbor due to the ionic interaction. However, for complete silicate tetrahedra dissolution, a higher activation energy is required for breaking the oxo-bridging bond to the aluminate neighbor compared to the silicate neighbor. The findings provide methodology for missing input data to predict the mesoscopic dissolution rate, e.g., by the atomistic kinetic Monte Carlo (KMC) upscaling approach. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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7 pages, 2564 KiB  
Communication
Simulation of a Steep-Slope p- and n-Type HfS2/MoTe2 Field-Effect Transistor with the Hybrid Transport Mechanism
by Juan Lyu and Jian Gong
Nanomaterials 2023, 13(4), 649; https://doi.org/10.3390/nano13040649 - 07 Feb 2023
Cited by 1 | Viewed by 1164
Abstract
The use of a two-dimensional (2D) van der Waals (vdW) metal-semiconductor (MS) heterojunction as an efficient cold source (CS) has recently been proposed as a promising approach in the development of steep-slope field-effect transistors (FETs). In addition to the selection of source materials [...] Read more.
The use of a two-dimensional (2D) van der Waals (vdW) metal-semiconductor (MS) heterojunction as an efficient cold source (CS) has recently been proposed as a promising approach in the development of steep-slope field-effect transistors (FETs). In addition to the selection of source materials with linearly decreasing density-of-states-energy relations (D(E)s), in this study, we further verified, by means of a computer simulation, that a 2D semiconductor-semiconductor combination could also be used as an efficient CS. As a test case, a HfS2/MoTe2 FET was studied. It was found that MoTe2 can be spontaneously p-type-doped by interfacing with n-doped HfS2, resulting in a truncated decaying hot-carrier density with an increasing p-type channel barrier. Compared to the conventional MoTe2 FET, the subthreshold swing (SS) of the HfS2/MoTe2 FET can be significantly reduced to below 60 mV/decade, and the on-state current can be greatly enhanced by more than two orders of magnitude. It was found that there exists a hybrid transport mechanism involving the cold injection and the tunneling effect in such a p- and n-type HfS2/MoTe2 FET, which provides a new design insight into future low-power and high-performance 2D electronics from a physical point of view. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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11 pages, 3095 KiB  
Article
Size Effect of Electrical and Optical Properties in Cr2+:ZnSe Nanowires
by Yuqin Zhang, Shi He, Honghong Yao, Hao Zuo, Shuang Liu, Chao Yang and Guoying Feng
Nanomaterials 2023, 13(2), 369; https://doi.org/10.3390/nano13020369 - 16 Jan 2023
Viewed by 1347
Abstract
Previous studies have shown that the nano-crystallization process has an appreciable impact on the luminescence properties of nanocrystals, which determines their defect state composition, size and morphology. This project aims to explore the influence of nanocrystal size on the electrical and optical properties [...] Read more.
Previous studies have shown that the nano-crystallization process has an appreciable impact on the luminescence properties of nanocrystals, which determines their defect state composition, size and morphology. This project aims to explore the influence of nanocrystal size on the electrical and optical properties of Cr2+:ZnSe nanowires. A first-principles study of Cr2+:ZnSe nanowires with different sizes was carried out at 0 K in the density functional framework. The Cr2+ ion was found to prefer to reside at the surface of ZnSe nanowires. As the size of the nanocrystals decreased, a considerable short-wave-length shift in the absorption of the vis-near infrared wavelength was observed. A quantum mechanism for the wavelength tunability was discussed. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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12 pages, 2647 KiB  
Article
Distributed Polarizability Model for Covalently Bonded Fullerene Nanoaggregates: Origins of Polarizability Exaltation
by Denis Sh. Sabirov and Alina A. Tukhbatullina
Nanomaterials 2022, 12(24), 4404; https://doi.org/10.3390/nano12244404 - 09 Dec 2022
Cited by 3 | Viewed by 1455
Abstract
Polarizability exaltation is typical for (C60)n nanostructures. It relates to the ratio between the mean polarizabilities of (C60)n and C60: the first one is higher than the n-fold mean polarizability of the original fullerene. [...] Read more.
Polarizability exaltation is typical for (C60)n nanostructures. It relates to the ratio between the mean polarizabilities of (C60)n and C60: the first one is higher than the n-fold mean polarizability of the original fullerene. This phenomenon is used in the design of novel fullerene compounds and the understanding of its properties but still has no chemical rationalization. In the present work, we studied the distributed polarizability of (C60)2 and isomeric (C60)3 nanoaggregates with the density functional theory method. We found that polarizability exaltation increases with the size of the nanostructure and originates from the response of the sp2-hybridized carbon atoms to the external electric field. The highest contributions to the dipole polarizability of (C60)2 and (C60)3 come from the most remote atoms of the marginal fullerene cores. The sp3-hybridized carbon atoms of cyclobutane bridges negligibly contribute to the molecular property. A similar major contribution to the molecular polarizability from the marginal atoms is observed for related carbon nanostructures isomeric to (C60)2 (tubular fullerene and nanopeanut). Additionally, we discuss the analogy between the polarizability exaltation of covalently bonded (C60)n and the increase in the polarizability found in experiments on fullerene nanoclusters/films as compared with the isolated molecules. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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12 pages, 4729 KiB  
Article
First-Principles Molecular Dynamics Simulations on Water–Solid Interface Behavior of H2O-Based Atomic Layer Deposition of Zirconium Dioxide
by Rui Xu, Zhongchao Zhou, Yingying Wang, Hongping Xiao, Lina Xu, Yihong Ding, Xinhua Li, Aidong Li and Guoyong Fang
Nanomaterials 2022, 12(24), 4362; https://doi.org/10.3390/nano12244362 - 07 Dec 2022
Cited by 1 | Viewed by 993
Abstract
As an important inorganic material, zirconium dioxide (ZrO2) has a wide range of applications in the fields of microelectronics, coating, catalysis and energy. Due to its high dielectric constant and thermodynamic stability, ZrO2 can be used as dielectric material to [...] Read more.
As an important inorganic material, zirconium dioxide (ZrO2) has a wide range of applications in the fields of microelectronics, coating, catalysis and energy. Due to its high dielectric constant and thermodynamic stability, ZrO2 can be used as dielectric material to replace traditional silicon dioxide. Currently, ZrO2 dielectric films can be prepared by atomic layer deposition (ALD) using water and zirconium precursors, namely H2O-based ALD. Through density functional theory (DFT) calculations and first-principles molecular dynamics (FPMD) simulations, the adsorption and dissociation of water molecule on the ZrO2 surface and the water–solid interface reaction were investigated. The results showed that the ZrO2 (111) surface has four Lewis acid active sites with different coordination environments for the adsorption and dissociation of water. The Zr atom on the surface can interacted with the O atom of the water molecule via the p orbital of the O atom and the d orbital of the Zr atom. The water molecules could be dissociated via the water–solid interface reaction of the first or second layer of water molecules with the ZrO2 (111) surface. These insights into the adsorption and dissociation of water and the water–solid interface reaction on the ZrO2 surface could also provide a reference for the water–solid interface behavior of metal oxides, such as H2O-based ALD. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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10 pages, 5196 KiB  
Article
Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study
by Bin Liu, Wan-Sheng Su and Bi-Ru Wu
Nanomaterials 2022, 12(21), 3898; https://doi.org/10.3390/nano12213898 - 04 Nov 2022
Cited by 3 | Viewed by 1356
Abstract
Element doping is a universal way to improve the electronic and optical properties of two-dimensional (2D) materials. Here, we investigate the influence of group−ⅣA element (C, Si, Ge, Sn, and Pb) doping on the electronic and optical properties of the ZnS monolayer with [...] Read more.
Element doping is a universal way to improve the electronic and optical properties of two-dimensional (2D) materials. Here, we investigate the influence of group−ⅣA element (C, Si, Ge, Sn, and Pb) doping on the electronic and optical properties of the ZnS monolayer with a tetragonal phase by using first-principles calculations. The results indicate that the doping atoms tend to form tetrahedral structures with neighboring S atoms. In these doped models, the formation energies are all negative, indicating that the formation processes of the doped models will release energy. The formation energy is smallest for C−doped ZnS and gradually increases with the metallicity of the doping element. The doped ZnS monolayer retains a direct band gap, with this band gap changing little in other element doping cases. Moreover, intermediate states are observed that are induced by the sp3 hybridization from the doping atoms and S atoms. Such intermediate states expand the optical absorption range into the visible spectrum. Our findings provide an in-depth understanding of the electronic and optical properties of the ZnS monolayer and the associated doping structures, which is helpful for application in optoelectronic devices. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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9 pages, 1768 KiB  
Article
Low-Temperature UVO-Sintered ZnO/SnO2 as Robust Cathode Buffer Layer for Ternary Organic Solar Cells
by Zhijun Zou, Fen Li, Jing Fang, Mingxin Chen, Xiaoxiang Sun, Chang Li, Jiayou Tao, Gaohua Liao and Jianjun Zhang
Nanomaterials 2022, 12(18), 3149; https://doi.org/10.3390/nano12183149 - 11 Sep 2022
Viewed by 1337
Abstract
The cathode buffer layer (CBL) plays a crucial role in organic solar cells (OSCs), and it has been challenging to obtain high-quality CBL by using simple and reliable processes. In this paper, the bilayer structure consisting of ZnO nanoparticles (NPs) and sol–gel SnO [...] Read more.
The cathode buffer layer (CBL) plays a crucial role in organic solar cells (OSCs), and it has been challenging to obtain high-quality CBL by using simple and reliable processes. In this paper, the bilayer structure consisting of ZnO nanoparticles (NPs) and sol–gel SnO2 was prepared by the low-temperature (<100 °C) UV-ozone (UVO) sintering process and used as the robust CBL for ternary OSCs based on PTB7-Th:PCDTBT:PC70BM. The results show that the insertion of SnO2 can effectively fill the cracks and pores on the surface of the ZnO NP film, thereby improving the overall compactness and flatness of the CBL and reducing the defect density inside the CBL. Furthermore, the insertion of SnO2 slightly improves the transmittance of the CBL to photons with wavelengths in the range of 400–600 nm, and also increases the electron mobility of the CBL thus facilitating the extraction and transport of the electrons. Compared to the devices using UVO-ZnO and UVO-SnO2 CBLs, the devices with UVO-ZnO/SnO2 CBL exhibit exceptional performance advantages, the best power conversion efficiency (PCE) reaches 10.56%. More importantly, the stability of the devices with ZnO/SnO2 CBL is significantly improved, the device (PCE) still maintains 60% of the initial value after 30 days in air. The positive results show that the UVO-ZnO/SnO2 is an ideal CBL for OSCs, and due to the low-temperature process, it has great application potential in flexible OSCs. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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11 pages, 2805 KiB  
Article
N-Doped CrS2 Monolayer as a Highly-Efficient Catalyst for Oxygen Reduction Reaction: A Computational Study
by Zengming Qin, Zhongxu Wang, Xiaofeng Li, Qinghai Cai, Fengyu Li and Jingxiang Zhao
Nanomaterials 2022, 12(17), 3012; https://doi.org/10.3390/nano12173012 - 30 Aug 2022
Cited by 1 | Viewed by 1477
Abstract
Searching for low-cost and highly-efficient oxygen reduction reaction (ORR) catalysts is crucial to the large-scale application of fuel cells. Herein, by means of density functional theory (DFT) computations, we proposed a new class of ORR catalysts by doping the CrS2 monolayer with [...] Read more.
Searching for low-cost and highly-efficient oxygen reduction reaction (ORR) catalysts is crucial to the large-scale application of fuel cells. Herein, by means of density functional theory (DFT) computations, we proposed a new class of ORR catalysts by doping the CrS2 monolayer with non-metal atoms (X@CrS2, X = B, C, N, O, Si, P, Cl, As, Se, and Br). Our results revealed that most of the X@CrS2 candidates exhibit negative formation energy and large binding energy, thus ensuring their high stability and offering great promise for experimental synthesis. Moreover, based on the computed free energy profiles, we predicted that N@CrS2 exhibits the best ORR catalytic activity among all considered candidates due to its lowest overpotential (0.41 V), which is even lower than that of the state-of-the-art Pt catalyst (0.45 V). Remarkably, the excellent catalytic performance of N@CrS2 for ORR can be ascribed to its optimal binding strength with the oxygenated intermediates, according to the computed linear scaling relationships and volcano plot, which can be well verified by the analysis of the p-band center as well as the charge transfer between oxygenated species and catalysts. Therefore, by carefully modulating the incorporated non-metal dopants, the CrS2 monolayer can be utilized as a promising ORR catalyst, which may offer a new strategy to further develop eligible electrocatalysts in fuel cells. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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9 pages, 3216 KiB  
Article
Ab Initio Study of Structural, Electronic and Magnetic Properties of TM&(B@C60) (TM = V, Cr) Sandwich Clusters and Infinite Molecular Wires
by Jie Ji, Tianxia Guo, Liyan Qian, Xiaokang Xu, Huanning Yang, Yue Xie, Maoshuai He, Xiaojing Yao, Xiuyun Zhang and Yongjun Liu
Nanomaterials 2022, 12(16), 2770; https://doi.org/10.3390/nano12162770 - 12 Aug 2022
Viewed by 1075
Abstract
The geometrical structure, electronic and magnetic properties of B-endoped C60 (B@C60) ligand sandwich clusters, TM&(B@C60)2 (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C60)], have been systematically studied using first-principles [...] Read more.
The geometrical structure, electronic and magnetic properties of B-endoped C60 (B@C60) ligand sandwich clusters, TM&(B@C60)2 (TM = V, Cr), and their one-dimensional (1D) infinite molecular wires, [TM&(B@C60)], have been systematically studied using first-principles calculations. The calculations showed that the TM atoms can bond strongly to the pentagonal (η5-coordinated) or hexagonal rings (η6-coordinated) of the endoped C60 ligands, with binding energies ranging from 1.90 to 3.81 eV. Compared to the configurations with contrast-bonding characters, the η6- and η5-coordinated bonding is energetically more favorable for V-(B@C60) and Cr-(B@C60) complexes, respectively. Interestingly, 1D infinite molecular wire [V&(B@C60)-η6] is an antiferromagnetic half-metal, and 1D [Cr&(B@C60)-η5] molecular wire is a ferromagnetic metal. The tunable electronic and magnetic properties of 1D [TM&(B@C60)] SMWs are found under compressive and tensile stains. These findings provide additional possibilities for the application of C60-based sandwich compounds in electronic and spintronic devices. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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12 pages, 3788 KiB  
Article
First-Principles Study of Irn (n = 3–5) Clusters Adsorbed on Graphene and Hexagonal Boron Nitride: Structural and Magnetic Properties
by Mei Ge, Leiting Chu, Miaomiao Guo, Yan Su and Junfeng Zhang
Nanomaterials 2022, 12(14), 2436; https://doi.org/10.3390/nano12142436 - 16 Jul 2022
Viewed by 1060
Abstract
Magnetic clusters have attracted great attention and interest due to their novel electronic properties, and they have potential applications in nanoscale information storage devices and spintronics. The interaction between magnetic clusters and substrates is still one of the challenging research focuses. Here, by [...] Read more.
Magnetic clusters have attracted great attention and interest due to their novel electronic properties, and they have potential applications in nanoscale information storage devices and spintronics. The interaction between magnetic clusters and substrates is still one of the challenging research focuses. Here, by using the density functional theory (DFT), we study the structural stability and magnetic properties of iridium clusters (Irn, n = 3–5) adsorbed on two-dimensional (2D) substrates, such as graphene and hexagonal boron nitride (hBN). We find that the most favorable configurations of free Irn clusters change when adsorbed on 2D substrates. In the meantime, the magnetic moments of the most stable Irn reduce to 53% (graphene) and 23.6% (hBN) compared with those of the free−standing ones. Interestingly, about 12-times enlargement on the magnetic anisotropy energy can be found on hBN substrates. These theoretical results indicate that the cluster–substrate interaction has vital effects on the properties of Irn clusters. Full article
(This article belongs to the Special Issue First-Principles Investigations of Low-Dimensional Nanomaterials)
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