Th doped carbon clusters ThCn (n=1-7): Stability and bonding natures

被引：5

作者：

Yang, Fanrong ^{[1
,2
]}

Du, Jiguang ^{[3
]}

Jiang, Gang ^{[1
]}

机构：

[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Sichuan, Peoples R China

[2] Civil Aviat Flight Univ China, Coll Comp Sci & Technol, Guanghan 618307, Peoples R China

[3] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Sichuan, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2019年 / 1159卷

关键词：

Density functional theory; Actinides carbon clusters; Bonding nature; MOLECULAR-STRUCTURE; THERMODYNAMIC PROPERTIES; DISSOCIATION-ENERGIES; CARBIDES; THORIUM; VAPORIZATION; THERMOCHEMISTRY;

D O I：

10.1016/j.comptc.2019.05.003

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：

The hybrid HF/DFT functionals in conjunction with small-core pseudopotential have been employed to investigate the geometric and electronic structures of small ThCn (n = 1-7) clusters. The fan-type isomers were found to be more stable than the linear ones. Analyses on the incremental binding energies indicate that the clusters with even C atoms possess the higher stability than odd-numbered ones. The interaction natures of Th-C chemical bonds were revealed by the methods of bond overlap density of states (OPDOS), adaptive natural density partitioning (AdNDP) and electron localization function (ELF).

引用

页码：7 / 11

页数：5

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