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Crystals
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First-Principles Simulation—Nano-Theory (Volume II)
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First-Principles Simulation—Nano-Theory (Volume II)

A special issue of Crystals (ISSN 2073-4352). This special issue belongs to the section "Crystal Engineering".

Deadline for manuscript submissions: closed (20 April 2023) | Viewed by 6078

Special Issue Editors

Prof. Dr. James Ren

E-Mail Website
Guest Editor
School of Engineering, Liverpool John Moores University, Liverpool L3 3AF, UK
Interests: First principle Calculatuion; MD; Ground state properties; grain structures and phase; alloys and processing
Special Issues, Collections and Topics in MDPI journals
Dr. Paolo Restuccia

E-Mail Website
Guest Editor
Department of Physics and Astronomy, University of Bologna, Viale Carlo Berti Pichat 6/2, 40127 Bologna, Italy
Interests: first principles simulations; density functional theory; atomistic simulations; tribology; lubricant additives; molecular adsorption; 2D materials
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

First-principles calculation is the most powerful theoretical tool for investigating the atomistic structure of materials. Today, it is being used as a standard tool of material research covering several branches of science and technology, such as atomic and molecular sciences, pharmacy, polymer chemistry and physics, condensed matter physics minerology, and nanotechnology. First-principles calculation is based on quantum mechanics, which was established in the 1930s but is still undergoing evolution thanks to the rapid development of supercomputers and new theories for the treatment of numerous electron systems at the desired accuracy and within reasonable computation times. First-principles calculation is rapidly broadening its application fields and enabling the study of several kinds of material and nanostructure, which, until recently, had been impossible to simulate. We invite researchers to contribute to the Special Issue “First-Principles Simulation—Nano-Theory”, which intends to serve as a unique multidisciplinary forum covering broad aspects of the science, technology, and applications of first-principles simulations. The potential topics include, but are not limited to:

  • New theories of first-principles simulation;
  • Development of first-principles calculation code;
  • Computer science of first-principles calculation;
  • Simulation of molecules, solids, condensed matter, minerals, surfaces, and nanostructures;
  • Simulation of nanodevices;
  • Simulation of soft matter;
  • Chemical and pharmaceutical applications of first-principles simulation.

Prof. Dr. James Ren
Dr. Paolo Restuccia
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. Crystals is an international peer-reviewed open access monthly 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 2100 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

  • first-principles simulation, theory, program
  • computer science
  • material and device research

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Published Papers (3 papers)

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Research

18 pages, 7314 KiB  
Article
Multi-Theory Comparisons of Molecular Simulation Approaches to TiO2/H2O Interfacial Systems
by Dáire O’Carroll and Niall J. English
Crystals 2023, 13(7), 1122; https://doi.org/10.3390/cryst13071122 - 19 Jul 2023
Viewed by 1261
Abstract
Herein, we present molecular dynamics analyses of systems containing TiO2 interfaces with water, simulated using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and observed differences between the methodologies are discussed, with the aim of assessing the [...] Read more.
Herein, we present molecular dynamics analyses of systems containing TiO2 interfaces with water, simulated using empirical forcefields (FF), Density-Functional Tight-Binding (DFTB), and Density-Functional Theory (DFT) methodologies. The results and observed differences between the methodologies are discussed, with the aim of assessing the suitability of each methodology for performing molecular dynamics simulations of catalytic systems. Generally, well-parameterised forcefield MD outperforms the other methodologies—albeit, at the expense of neglecting certain qualitative behaviours entirely. DFTB represents an attractive compromise method, and has the potential to revolutionise the field of molecular dynamics in the near future due to advances in generating parameters. Full article
(This article belongs to the Special Issue First-Principles Simulation—Nano-Theory (Volume II))
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13 pages, 2784 KiB  
Article
Hirshfeld and AIM Analysis of the Methylone Hydrochloride Crystal Structure and Its Impact on the IR Spectrum Combined with DFT Study
by Valentina Minaeva, Nataliya Karaush-Karmazin, Olexandr Panchenko, Boris Minaev and Hans Ågren
Crystals 2023, 13(3), 383; https://doi.org/10.3390/cryst13030383 - 23 Feb 2023
Cited by 4 | Viewed by 2294
Abstract
Herein, the Hirshfeld surfaces analysis of the crystalline methylone hydrochloride was performed in order to analyze NH⋯Cl, CH⋯Cl, and CH⋯O intermolecular interactions and study the formation of the NН2+–Cl− salt fragment in methylone hydrochloride crystal. There are two isomeric [...] Read more.
Herein, the Hirshfeld surfaces analysis of the crystalline methylone hydrochloride was performed in order to analyze NH⋯Cl, CH⋯Cl, and CH⋯O intermolecular interactions and study the formation of the NН2+–Cl− salt fragment in methylone hydrochloride crystal. There are two isomeric dimers with parallel and side-by-side orientation extracted from the crystal packing to model the IR spectrum of the crystalline methylone hydrochloride within the framework of density functional theory (DFT) and B3LYP/6-31G(d,p) method. We have assigned and interpreted all observed IR bands in the experimental spectrum of the 3,4-methylenedioxymethcathinone hydrochloride standard crystal sample that is important for forensic-medical examination. It was shown that intermolecular interactions between the NН2+ and Cl− ionic moieties occur in crystalline samples that confirm the presence of the ionized form of the methylone hydrochloride compound with the NН2+Cl− fragment. Full article
(This article belongs to the Special Issue First-Principles Simulation—Nano-Theory (Volume II))
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17 pages, 7306 KiB  
Article
Effect of Mn+2 Doping and Vacancy on the Ferromagnetic Cubic 3C-SiC Structure Using First Principles Calculations
by Najib M. Sultan, Thar M. Badri Albarody, Kingsley Onyebuchi Obodo and Masri B. Baharom
Crystals 2023, 13(2), 348; https://doi.org/10.3390/cryst13020348 - 17 Feb 2023
Cited by 1 | Viewed by 2154
Abstract
Wide bandgap semiconductors doped with transition metals are attracting significant attention in the fabrication of dilute magnetic semiconductor devices (DMSs). The working principle of DMSs is based on the manipulation of the electron spin, which is useful for magnetic memory devices and spintronic [...] Read more.
Wide bandgap semiconductors doped with transition metals are attracting significant attention in the fabrication of dilute magnetic semiconductor devices (DMSs). The working principle of DMSs is based on the manipulation of the electron spin, which is useful for magnetic memory devices and spintronic applications. Using the density functional theory (DFT) calculation with the GGA+U approximation, we investigated the effect of native defects on the magnetic and electronic structure of Mn+2-doped 3C-SiC structure. Three structures were selected with variations in the distance between two impurities of (Mn+2)-doped 3C-SiC, which are 4.364 Å, 5.345Å, and 6.171 Å, respectively. We found ferromagnetic coupling for single and double Mn+2 dopant atoms in the 3C-SiC structure with magnetic moments of 3 μB and 6 μB respectively. This is due to the double exchange because of p-d orbital hybridization. The p-orbitals of C atoms play important roles in the stability of the ferromagnetic configuration. The impact of Si-vacancy (nearby, far) and C-vacancy (near) of (Mn+2)-doped 3C-SiC plays an important role in the stabilization of AFM due to super-exchange coupling, while the C-vacancy (far) model is stable in FM. All electronic structures of Mn+2-doped 3C-SiC reveal a half-metallic behavior, except for the Si-vacancy and C-vacancy of (nearby), which shows a semiconductor with bandgap of 0.317 and 0.828 eV, respectively. The Curie temperature of (Mn+2)-doped 3C-SiC are all above room temperature. The study shows that native vacancies play a role in tuning the structure from (FM) to (AFM), and this finding is consistent with experiments reported in the literature. Full article
(This article belongs to the Special Issue First-Principles Simulation—Nano-Theory (Volume II))
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