The selectivity of the transition metal encapsulated in fullerene-like B36 clusters

被引：10

作者：

Li, Zhi ^{[1
]}

Zhao, Zhen ^{[2
]}

Shen, Xia ^{[1
]}

Wang, Qi ^{[1
]}

机构：

[1] Univ Sci & Technol Liaoning, Sch Mat & Met, Anshan 114051, Peoples R China

[2] Anshan Normal Univ, Sch Chem & Life Sci, Anshan 114007, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2020年 / 757卷

基金：

美国国家科学基金会;

关键词：

TM@B-36 clusters; Quantum chemical calculation; Structures; Electronic properties; FUNCTIONAL THEORY; STABILITY; PREDICTION; MOLECULE; B-40; DFT; SC; FE;

D O I：

10.1016/j.cplett.2020.137876

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 transition metal encapsulated in fullerene-like B-36 cages have been investigated by using the PBE functional. The Os and Ir atoms severely distort the B-36 clusters, which cause a pentagonal ring, a heptagonal ring and an octagonal ring occurring. The Ti@B-36, Zr@B-36 and Hf@B-36 clusters display more structural stabilities. Sc, Y, Lu and Os atoms prefer to encapsulate in the B-36 clusters. All the TM-B bonds of the TM@B-36 clusters display covalent bond attributes. The d and p orbitals of the TM atoms in the TM@B-36 clusters acquire electrons while the s orbital loses electrons.

引用

页数：6

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