Sn的可用原子间电位对其二维同素异形体的适用性

IF 3.4 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Computational Chemistry Pub Date : 2025-01-13 DOI:10.1002/jcc.70032

Marcin Maździarz

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引用次数: 0

摘要

对元素锡的一系列原子间电位的适用性进行了评估，以确定一个合适的电位来模拟斯坦烯（二维锡）同素异形体。通过密度泛函理论（DFT）和分子静力学（MS）计算，利用10种不同的Tersoff、改进嵌入原子法（MEAM）和基于机器学习（ML-IAP）的原子间电位，获得了扁平(F)、低屈曲（LB）、高屈曲（HB）、全哑铃（FD）、三角哑铃（TD）、蜂窝哑铃（HD）和大蜂窝哑铃（LHD）单层锡（stanene）相的结构和力学特征。对结果进行了系统的定量比较和讨论。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Suitability of Available Interatomic Potentials for Sn to Model Its 2D Allotropes

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Suitability of Available Interatomic Potentials for Sn to Model Its 2D Allotropes

The suitability of a range of interatomic potentials for elemental tin was evaluated in order to identify an appropriate potential for modeling the stanene (2D tin) allotropes. Structural and mechanical features of the flat (F), low-buckled (LB), high-buckled (HB), full dumbbell (FD), trigonal dumbbell (TD), honeycomb dumbbell (HD), and large honeycomb dumbbell (LHD) monolayer tin (stanene) phases, were gained by means of the density functional theory (DFT) and molecular statics (MS) calculations with ten different Tersoff, modified embedded atom method (MEAM), and machine-learning-based (ML-IAP) interatomic potentials. A systematic quantitative comparison and discussion of the results is reported.

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来源期刊

Journal of Computational Chemistry 化学-化学综合

CiteScore

6.60

自引率

3.30%

发文量

247

审稿时长

1.7 months

期刊介绍： This distinguished journal publishes articles concerned with all aspects of computational chemistry: analytical, biological, inorganic, organic, physical, and materials. The Journal of Computational Chemistry presents original research, contemporary developments in theory and methodology, and state-of-the-art applications. Computational areas that are featured in the journal include ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics.