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Computational Studies of Novel Function Materials

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

Deadline for manuscript submissions: closed (30 November 2023) | Viewed by 7177

Special Issue Editor

Division of Chemistry and Biochemistry, Texas Woman’s University, Denton, TX 76204, USA
Interests: electronic structure; electrocatalysis; semiconductor; computational chemistry
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

In recent years, there has been an explosion of new material discoveries. Low-dimensional material, including two-dimensional material, one-dimensional nanotube, and zero-dimensional C60, exhibits various special properties and applications and presents a broad field of modification possibilities. Beyond single-layer materials, multiple-layered materials, including transition-metal dichalcogenides (TMD), and MXene (transition metal carbides, nitrides, or carbonitrides), have also shown their propensity for different applications. Furthermore, metal–organic frameworks (MOFs) are big family materials that consist of metal ions or clusters connecting to organic ligands to form one-, two-, or three-dimensional structures. Those new rising materials have been investigated as catalysts, adsorbents, electrodes, and electrolytes, and all these great developments of functional material discovery have led to a new era in material discovery.

Computations have provided a strong ability to accelerate material discovery. For instance, computations for spectrum, stability exploration of new materials, electronic and optical properties, molecular dynamics, adsorption ability, carrier mobility, reactions energies, and barriers of materials have been employed for defining and analyzing a new material from a theoretical aspect.

Thus, computational studies are of particular importance for promoting the discovery of a larger number of new functional materials for different applications in material science. In light of the growing demand for new functional materials in various applications and the strong power of computations implemented in material discovery, we have decided to publish a Special Issue, “Computational Studies of Novel Function Materials”.

Topics of particular interest include but are not limited to the following:

  • Computations on newly discovered nanomaterials;
  • Nanocatalysts toward energy-related applications;
  • Adsorbent materials;
  • New electrode materials for battery applications;
  • New electrolyte materials, especially solid electrolyte materials.

Dr. Shiru Lin
Guest Editor

Manuscript Submission Information

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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

  • DFT computations
  • functional materials
  • energetic materials
  • nanocatalysts

Related Special Issue

Published Papers (6 papers)

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Research

14 pages, 3486 KiB  
Article
A Triplet/Singlet Ground-State Switch via the Steric Inhibition of Conjugation in 4,6-Bis(trifluoromethyl)-1,3-phenylene Bisnitroxide
by Nagito Haga and Takayuki Ishida
Molecules 2024, 29(1), 70; https://doi.org/10.3390/molecules29010070 - 21 Dec 2023
Cited by 1 | Viewed by 673
Abstract
Ground triplet 4,6-bis(trifluoromethyl)-1,3-phenylene bis(tert-butyl nitroxide) (TF2PBN) reacted with [Y(hfac)3(H2O)2] (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate), affording a doubly hydrogen-bonded adduct [Y(hfac)3(H2O)2(TF2PBN)]. The biradical was recovered from the adduct through recrystallization. Crystallographic analysis [...] Read more.
Ground triplet 4,6-bis(trifluoromethyl)-1,3-phenylene bis(tert-butyl nitroxide) (TF2PBN) reacted with [Y(hfac)3(H2O)2] (hfac = 1,1,1,5,5,5-hexafluoropentane-2,4-dionate), affording a doubly hydrogen-bonded adduct [Y(hfac)3(H2O)2(TF2PBN)]. The biradical was recovered from the adduct through recrystallization. Crystallographic analysis indicates that the torsion angles (|θ| ≤ 90°) between the benzene ring and nitroxide groups were 74.9 and 84.8° in the adduct, which are larger than those of the starting material TF2PBN. Steric congestion due to o-trifluoromethyl groups gives rise to the reduction of π-conjugation. Two hydrogen bonds enhance this deformation. Susceptometry of the adduct indicates a ground singlet with 2J/kB = −128(2) K, where 2J corresponds to the singlet–triplet gap. The observed magneto-structure relation is qualitatively consistent with Rajca’s pioneering work. A density functional theory calculation at the UB3LYP/6-311+G(2d,p) level using the atomic coordinates determined provided a result of 2J/kB = −162.3 K for the adduct, whilst the corresponding calculation on intact TF2PBN provided +87.2 K. After a comparison among a few known compounds, the 2J vs. |θ| plot shows a negative slope with a critical torsion of 65(3)°. The ferro- and antiferromagnetic coupling contributions are balanced in TF2PBN, being responsible for ground-state interconversion by means of small structural perturbation like hydrogen bonds. Full article
(This article belongs to the Special Issue Computational Studies of Novel Function Materials)
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16 pages, 3916 KiB  
Article
Highly Substituted 10-RO-(hetero)acenes—Electric Properties of Vacuum-Deposited Molecular Films
by Bernard Marciniak, Sylwester Kania, Piotr Bałczewski, Ewa Różycka-Sokołowska, Joanna Wilk, Marek Koprowski, Jacek Stańdo and Janusz Kuliński
Molecules 2023, 28(17), 6422; https://doi.org/10.3390/molecules28176422 - 03 Sep 2023
Viewed by 1018
Abstract
The functionalization of the aromatic backbone allows the improvement of the electrical properties of acene molecules in the amorphous layered structures of organic thin films. In the present work, we discuss the electric properties of the stable, amorphous, vacuum-deposited films prepared from five [...] Read more.
The functionalization of the aromatic backbone allows the improvement of the electrical properties of acene molecules in the amorphous layered structures of organic thin films. In the present work, we discuss the electric properties of the stable, amorphous, vacuum-deposited films prepared from five highly substituted 10-RO-acenes of various electronic properties, i.e., two extreme electron-donor (1,3-dioxa-cyclopenta[b]) anthracenes with all RO substituents, two anthracene carbaldehydes and one benzo[b]carbazole carbaldehyde possessing both electron-donor and acceptor substituents. The hole mobility data were obtained using subsequent steady state space charge limited currents (SCLC) and Time of Flight (TOF) measurements, performed on the same sample and these were then compared with the results of theoretical hole mobility calculations obtained using the Density Functional Theory (DFT) quantum—chemical calculations using the Marcus–Hush theory. The study shows a good agreement between the theoretical and experimental values which allows for the quick and quantitative estimation of Einstein’s mobility values for highly substituted 10-RO anthracene and benzo[b]carbazole based on chemical calculations. This agreement also proves that the transport of holes follows the hopping mechanism. The theoretical calculations indicate that the reorganization energy plays a decisive role in the transport of holes in the amorphous layers of highly substituted hetero(acenes). Full article
(This article belongs to the Special Issue Computational Studies of Novel Function Materials)
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12 pages, 2669 KiB  
Article
Structure, Stability, and Superconductivity of Two-Dimensional Janus NbSH Monolayers: A First-Principle Investigation
by Yan Li, Chunying Pu and Dawei Zhou
Molecules 2023, 28(14), 5522; https://doi.org/10.3390/molecules28145522 - 19 Jul 2023
Cited by 1 | Viewed by 1697
Abstract
Two-dimensional Janus materials have unique structural characteristics due to their lack of out-of-plane mirror symmetry, resulting in many excellent physical and chemical properties. Using first-principle calculations, we performed a detailed investigation of the possible stable structures and properties of two-dimensional Janus NbSH. We [...] Read more.
Two-dimensional Janus materials have unique structural characteristics due to their lack of out-of-plane mirror symmetry, resulting in many excellent physical and chemical properties. Using first-principle calculations, we performed a detailed investigation of the possible stable structures and properties of two-dimensional Janus NbSH. We found that both Janus 1T and 2H structures are semiconductors, unlike their metallic counterparts MoSH. Furthermore, we predicted a new stable NbSH monolayer using a particle swarm optimization method combined with first-principle calculations. Interestingly, the out-of-plane mirror symmetry is preserved in this newly found 2D structure. Furthermore, the newly found NbSH is metallic and exhibits intrinsic superconducting behavior. The superconducting critical temperature is about 6.1 K under normal conditions, which is found to be very sensitive to stress. Even under a small compressive strain of 1.08%, the superconducting critical temperature increases to 9.3 K. In addition, the superconductivity was found to mainly originate from Nb atomic vibrations. Our results show the diversity of structures and properties of the two-dimensional Janus transition metal sulfhydrate materials and provide some guidelines for further investigations. Full article
(This article belongs to the Special Issue Computational Studies of Novel Function Materials)
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15 pages, 4036 KiB  
Article
Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation
by Uroosa Sohail, Faizan Ullah, Nur Hazimah Binti Zainal Arfan, Malai Haniti Sheikh Abdul Hamid, Tariq Mahmood, Nadeem S. Sheikh and Khurshid Ayub
Molecules 2023, 28(10), 4060; https://doi.org/10.3390/molecules28104060 - 12 May 2023
Cited by 8 | Viewed by 1083
Abstract
The toxicity of transition metals, including copper(II), manganese(II), iron(II), zinc(II), hexavalent chromium, and cobalt(II), at elevated concentrations presents a significant threat to living organisms. Thus, the development of efficient sensors capable of detecting these metals is of utmost importance. This study explores the [...] Read more.
The toxicity of transition metals, including copper(II), manganese(II), iron(II), zinc(II), hexavalent chromium, and cobalt(II), at elevated concentrations presents a significant threat to living organisms. Thus, the development of efficient sensors capable of detecting these metals is of utmost importance. This study explores the utilization of two-dimensional nitrogenated holey graphene (C2N) nanosheet as a sensor for toxic transition metals. The C2N nanosheet’s periodic shape and standard pore size render it well suited for adsorbing transition metals. The interaction energies between transition metals and C2N nanosheets were calculated in both gas and solvent phases and were found to primarily result from physisorption, except for manganese and iron which exhibited chemisorption. To assess the interactions, we employed NCI, SAPT0, and QTAIM analyses, as well as FMO and NBO analysis, to examine the electronic properties of the TM@C2N system. Our results indicated that the adsorption of copper and chromium significantly reduced the HOMO–LUMO energy gap of C2N and significantly increased its electrical conductivity, confirming the high sensitivity of C2N towards copper and chromium. The sensitivity test further confirmed the superior sensitivity and selectivity of C2N towards copper. These findings offer valuable insight into the design and development of sensors for the detection of toxic transition metals. Full article
(This article belongs to the Special Issue Computational Studies of Novel Function Materials)
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11 pages, 7640 KiB  
Article
Magnetic and Electronic Properties of Sr Doped Infinite-Layer NdNiO2 Supercell: A Screened Hybrid Density Functional Study
by Yawen Hua, Meidie Wu, Qin Qin, Siqi Jiang, Linlin Chen and Yiliang Liu
Molecules 2023, 28(10), 3999; https://doi.org/10.3390/molecules28103999 - 10 May 2023
Viewed by 1132
Abstract
To understand the influence of doping Sr atoms on the structural, magnetic, and electronic properties of the infinite-layer NdSrNiO2, we carried out the screened hybrid density functional study on the Nd9-nSrnNi9O18 (n [...] Read more.
To understand the influence of doping Sr atoms on the structural, magnetic, and electronic properties of the infinite-layer NdSrNiO2, we carried out the screened hybrid density functional study on the Nd9-nSrnNi9O18 (n = 0–2) unit cells. Geometries, substitution energies, magnetic moments, spin densities, atom- and lm-projected partial density of states (PDOS), spin-polarized band structures, and the average Bader charges were studied. It showed that the total magnetic moments of the Nd9Ni9O18 and Nd8SrNi9O18 unit cells are 37.4 and 24.9 emu g−1, respectively. They are decreased to 12.6 and 4.2 emu g−1 for the Nd7Sr2Ni9O18-Dia and Nd7Sr2Ni9O18-Par unit cells. The spin density distributions demonstrated that magnetic disordering of the Ni atoms results in the magnetism decrease. The spin-polarized band structures indicated that the symmetry of the spin-up and spin-down energy bands around the Fermi levels also influence the total magnetic moments. Atom- and lm-projected PDOS as well as the band structures revealed that Ni(dx2y2) is the main orbital intersecting the Fermi level. As a whole, electrons of Sr atoms tend to locate locally and hybridize weakly with the O atoms. They primarily help to build the infinite-layer structures, and influence the electronic structure near the Fermi level indirectly. Full article
(This article belongs to the Special Issue Computational Studies of Novel Function Materials)
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16 pages, 2660 KiB  
Article
Investigation of the Effect of Substituents on Electronic and Charge Transport Properties of Benzothiazole Derivatives
by Ahmad Irfan, Abul Kalam, Abdullah G. Al-Sehemi and Mrigendra Dubey
Molecules 2022, 27(24), 8672; https://doi.org/10.3390/molecules27248672 - 08 Dec 2022
Cited by 2 | Viewed by 1047
Abstract
A series of new benzothiazole-derived donor–acceptor-based compounds (Comp1–4) were synthesized and characterized with the objective of tuning their multifunctional properties, i.e., charge transport, electronic, and optical. All the proposed structural formulations (Comp1–4) were commensurate using FTIR, 1H NMR, [...] Read more.
A series of new benzothiazole-derived donor–acceptor-based compounds (Comp1–4) were synthesized and characterized with the objective of tuning their multifunctional properties, i.e., charge transport, electronic, and optical. All the proposed structural formulations (Comp1–4) were commensurate using FTIR, 1H NMR, 13C NMR, ESI-mass, UV–vis, and elemental analysis techniques. The effects of the electron-donating group (-CH3) and electron-withdrawing group (-NO2) on the optoelectronic and charge transfer properties were studied. The substituent effect on absorption was calculated at the TD-B3LYP/6-31+G** level in the gas and solvent phases. The effect of solvent polarity on the absorption spectra using various polar and nonpolar solvents, i.e., ethanol, acetone, DMF, and DMSO was investigated. Light was shed on the charge transport in benzothiazole compounds by calculating electron affinity, ionization potential, and reorganization energies. Furthermore, the synthesized compounds were used to prepare thin films on the FTO substrate to evaluate the charge carrier mobility and other related device parameters with the help of I-V characteristic measurements. Full article
(This article belongs to the Special Issue Computational Studies of Novel Function Materials)
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