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Advances in Theoretical Understanding of Nanomaterial Systems through Computer Simulations

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 30 September 2024 | Viewed by 2716

Special Issue Editors

Hunan Provincial Key Laboratory of Thin Film Materials and Devices, School of Material Sciences and Engineering, Xiangtan University, Xiangtan 411105, China
Interests: computational catalysis; metal-organic frameworks; covalent-organic frameworks; layered materials; luminescence

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Guest Editor
ICGM, Université Montpellier, CNRS, ENSCM, 34095 Montpellier, France
Interests: metal−organic frameworks; materials design; first-principles calculations; monte carlo simulations; non-equilibrium molecular dynamics

Special Issue Information

Dear Colleagues,

Computer simulations have played a crucial role in advancing the theoretical understanding of nanomaterial systems. By using computer models, researchers can predict the behavior of nanoscale materials, such as their structure, properties, and interactions, with other materials, without the need for expensive and time-consuming experiments. The simulations can also provide insights into the underlying physical and chemical processes that govern the behavior of these materials, leading to a deeper understanding of the fundamental principles governing their behavior. As a result, computer simulations have become an important tool in the design, development, and optimization of new nanomaterials and their applications.

In this Special Issue, we encourage submissions from researchers who are working on various aspects of nanomaterial systems, including, but not limited to:

  1. Atomistic simulations;
  2. Molecular dynamics simulations;
  3. Density functional theory (DFT) simulations;
  4. Multiscale simulations;
  5. Applications of nanomaterials in various fields, such as energy, electronics, biology, and environment;
  6. Development and optimization of new nanomaterials and their applications.

Overall, we welcome submissions that contribute to the theoretical understanding of nanomaterial systems and their applications through computer simulations.

Dr. Pengbo Lyu
Dr. Dong Fan
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • computational materials science
  • first-principles calculations
  • molecular dynamics
  • Monte Carlo simulations
  • nanomaterials

Published Papers (3 papers)

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Research

12 pages, 8522 KiB  
Article
Effect of Surface Pt Doping on the Reactivity of Au(111) Surfaces towards Methanol Dehydrogenation: A First-Principles Density Functional Theory Investigation
by Merve Demirtas, Hande Ustunel and Daniele Toffoli
Molecules 2023, 28(23), 7928; https://doi.org/10.3390/molecules28237928 - 4 Dec 2023
Viewed by 885
Abstract
The surprisingly high catalytic activity of gold has been known to the heterogeneous catalysis community since the mid-1980s. Significant efforts have been directed towards improving the reactivity of these surfaces towards important industrial reactions. One such strategy is the introduction of small amounts [...] Read more.
The surprisingly high catalytic activity of gold has been known to the heterogeneous catalysis community since the mid-1980s. Significant efforts have been directed towards improving the reactivity of these surfaces towards important industrial reactions. One such strategy is the introduction of small amounts of other metals to create Au-based surface alloys. In this work, we investigated the synergistic effect of the Pt doping of a Au(111) surface on decreasing the activation barrier of the methanol dehydrogenation elementary step within first-principles density functional theory. To this end, we constructed several models of Pt-doped Au(111) surfaces, including a full Pt overlayer and monolayer. The effect of Pt surface doping was then investigated via the computation of the adsorption energies of the various chemical species involved in the catalytic step and the estimation of the activation barriers of methanol dehydrogenation. Both the electronic and strain effects induced by Pt surface doping substantially lowered the activation energy barrier of this important elementary reaction step. Moreover, in the presence of preadsorbed atomic oxygen, Pt surface doping could be used to reduce the activation energy for methanol dehydrogenation to as low as 0.1 eV. Full article
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18 pages, 4090 KiB  
Article
Impact of Nd Doping on Electronic, Optical, and Magnetic Properties of ZnO: A GGA + U Study
by Qiao Wu, Gaihui Liu, Huihui Shi, Bohang Zhang, Jing Ning, Tingting Shao, Suqin Xue and Fuchun Zhang
Molecules 2023, 28(21), 7416; https://doi.org/10.3390/molecules28217416 - 3 Nov 2023
Viewed by 686
Abstract
The electronic, optical, and magnetic properties of Nd-doped ZnO systems were calculated using the DFT/GGA + U method. According to the results, the Nd dopant causes lattice parameter expansion, negative formation energy, and bandgap narrowing, resulting in the formation of an N-type degenerate [...] Read more.
The electronic, optical, and magnetic properties of Nd-doped ZnO systems were calculated using the DFT/GGA + U method. According to the results, the Nd dopant causes lattice parameter expansion, negative formation energy, and bandgap narrowing, resulting in the formation of an N-type degenerate semiconductor. Overlapping of the generated impurity and Fermi levels results in a significant trap effect that prevents electron-hole recombination. The absorption spectrum demonstrates a redshift in the visible region, and the intensity increased, leading to enhanced photocatalytic performance. The Nd-doped ZnO system displays ferromagnetic, with FM coupling due to strong spd-f hybridization through magnetic exchange interaction between the Nd-4f state and O-2p, Zn-4s, and Zn-3p states. These findings imply that Nd-doped ZnO may be a promising material for DMS spintronic devices. Full article
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12 pages, 4493 KiB  
Communication
Rational Design of Photocontrolled Rectifier Switches in Single-Molecule Junctions Based on Diarylethene
by Ziye Wu, Peng Cui and Mingsen Deng
Molecules 2023, 28(20), 7158; https://doi.org/10.3390/molecules28207158 - 18 Oct 2023
Viewed by 867
Abstract
The construction of multifunctional, single-molecule nanocircuits to achieve the miniaturization of active electronic devices is a challenging goal in molecular electronics. In this paper, we present an effective strategy for enhancing the multifunctionality and switching performance of diarylethene-based molecular devices, which exhibit photoswitchable [...] Read more.
The construction of multifunctional, single-molecule nanocircuits to achieve the miniaturization of active electronic devices is a challenging goal in molecular electronics. In this paper, we present an effective strategy for enhancing the multifunctionality and switching performance of diarylethene-based molecular devices, which exhibit photoswitchable rectification properties. Through a molecular engineering design, we systematically investigate a series of electron donor/acceptor-substituted diarylethene molecules to modulate the electronic properties and investigate the transport behaviors of the molecular junctions using the non-equilibrium Green’s function combined with the density functional theory. Our results demonstrate that the asymmetric configuration, substituted by both the donor and acceptor on the diarylethene molecule, exhibits the highest switching ratio and rectification ratio. Importantly, this rectification function can be switched on/off through the photoisomerization of the diarylethene unit. These modulations in the transport properties of these molecular junctions with different substituents were obtained with molecule-projected self-consistent Hamiltonian and bias-dependent transmission spectra. Furthermore, the current–voltage characteristics of these molecular junctions can be explained by the molecular energy level structure, showing the significance of energy level regulation. These findings have practical implications for constructing high-performance, multifunctional molecular-integrated circuits. Full article
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