DFTB parameterization and its application for the global minimum search of the small boron-carbon clusters

被引：4

作者：

Lian, M. H. ^{[1
]}

Yoon, T. L. ^{[1
]}

Lim, T. L. ^{[2
]}

机构：

[1] Univ Sains Malaysia, Sch Phys, Usm 11800, Pulau Pinang, Malaysia

[2] Multimedia Univ, Fac Engn & Technol, Jalan Ayer Keroh Lama, Bukit Beruang 75450, Melaka, Malaysia

来源：

CHEMICAL PHYSICS LETTERS | 2019年 / 716卷

关键词：

DENSITY-FUNCTIONAL THEORY; TIGHT-BINDING; B-N; OPTIMIZATION; GEOMETRIES; STABILITIES;

D O I：

10.1016/j.cplett.2018.12.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this study, the extended version of Modified Basin Hopping (EMBH) is used to generate the lowest energy structures (LESs) for BC clusters. The usage of Density Functional Tight Binding in EMBH to screen through the potential energy surface reduces the overall time needed to locate the global minimum. The LESs generated match or mimic 37 out of 41 the LESs or low lying isomers reported by previous publications. New structures of B3C6 , B3C7 , and B9C1 are also predicted in this study.

引用

页码：207 / 210

页数：4

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