Charge fluctuation of simple substances in 3-dimensional lattices

doi:10.1016/j.comptc.2022.113697

CORC > 兰州理工大学 > 兰州理工大学 > 省部共建有色金属先进加工与再利用国家重点实验室

	Charge fluctuation of simple substances in 3-dimensional lattices
	Yang, Yu-Tong 1; Xue, Hong-Tao 1; Tang, Fu-Ling 1; Yao, Xiao-Jun 2
刊名	COMPUTATIONAL AND THEORETICAL CHEMISTRY
	2022-06-01
卷号	1212
关键词	Simple substances Allotrope Charge distribution Oxidation number Density function theory
ISSN号	2210-271X
DOI	10.1016/j.comptc.2022.113697
英文摘要	Using the first-principles calculation method, we calculated the net atomic Hirshfeld charges of 1772 allotropes for 90 elemental substances. 136 allotropes of 44 elemental substances were found charge inhomogeneity in them. There are three types of charge fluctuations in simple substances originated from different local lattice environments: the atomic charge ordering, the cluster charge ordering and atom-interstitial charge ordering. In the periodic table, most of the metal elements have allotropes with non-zero atomic charges. Most main group elements have allotropes with non-zero atomic charges. Fewer elements exhibit atomic charge changes in the subgroup fraction. The atomic charges of group zero and main group seven elements (except Br) are always zero. Self-ionization, polarization, and redox introduced non-zero charges of simple substances in the 3-dimensional lattices mean their non-zero valence or oxidation states. Our computational results further demonstrate the physical properties of the internal structures of fundamental condensed matter.
WOS研究方向	Chemistry
语种	英语
出版者	ELSEVIER
WOS记录号	WOS:000799180700006
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/158671]
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
作者单位	1.Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China; 2.Lanzhou Univ, State Key Lab Appl Organ Chem & Dept Chem, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Yang, Yu-Tong,Xue, Hong-Tao,Tang, Fu-Ling,et al. Charge fluctuation of simple substances in 3-dimensional lattices[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2022,1212.
APA	Yang, Yu-Tong,Xue, Hong-Tao,Tang, Fu-Ling,&Yao, Xiao-Jun.(2022).Charge fluctuation of simple substances in 3-dimensional lattices.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1212.
MLA	Yang, Yu-Tong,et al."Charge fluctuation of simple substances in 3-dimensional lattices".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1212(2022).