标题
作者
作者:Li, XT (Li, Xiao-Tian)[1,2 ]; Xu, SG (Xu, Shao-Gang)[1,2 ]; Yang, XB (Yang, Xiao-Bao)[1,2,3 ]; Zhao, YJ (Zhao, Yu-Jun)[1,2,3 ]
期刊信息
卷:
期:
文献号:
DOI:
出版年:
文献类型:Article
摘要
We have improved our distance matrix and eigen-subspace projection function (EPF) [X.-T. Li et al., J. Chem. Phys. 146, 154108 (2017)] to describe the atomic structure for periodic systems. Depicting the local structure of an atom, the EPF turns out to be invariant with respect to the choices of the unit cell and coordinate frame, leading to an intrinsic representation of the crystal with a set of EPFs of the nontrivial atoms. The difference of EPFs reveals the difference of atoms in local structure, while the accumulated difference between two sets of EPFs can be taken as the distance between configurations. Exemplified with the cases of carbon allotropes and boron sheets, our EPF approach shows exceptional rationality and efficiency to distinguish the atomic structures, which is crucial in structure recognition, comparison, and analysis. Published by AIP Publishing.
关键词
KeyWords Plus:CRYSTAL-STRUCTURE PREDICTION; 2-DIMENSIONAL BORON; NIGGLI REDUCTION; DISTANCE MATRIX; GLOBAL MINIMUM; SIMILARITY; GEOMETRY; CHEMISTRY; SEARCH
作者信息
通讯作者地址:Zhao, YJ (通讯作者)
 | South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China. |
| South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China. |
地址:
电子邮件地址:zhaoyj@scut.edu.cn
出版商
类别分类
研究方向:Chemistry; Physics
Web of Science 类别:Chemistry, Physical; Physics, Atomic, Molecular & Chemical