Ab initio SCF calculations of Ti8C12(H2O)8 and Ti8C12(C2H4)4.: An investigation on reactions of titanium-carbon cluster

被引：8

作者：

Ge, MF ^{[1
]}

Feng, JK

Tian, WQ

Li, ZR

Huang, XR

Sun, CC

机构：

[1] Jilin Univ, Dept Chem, Changchun 130023, Peoples R China

[2] Jilin Univ, Inst Theoret Chem, Changchun 130023, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 282卷 / 01期

基金：

中国国家自然科学基金;

关键词：

D O I：

10.1016/S0009-2614(97)01219-0

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 reactions of Ti8C12 with H2O and C2H4 to form Ti8C12(H2O)(8) and Ti8C12(C2H4)(4) were studied by using ab initio method. It was discovered that the ligand field could induce the rearrangement of Ti8C12. Our calculated results suggested in Ti8C12(H2O)(8), electron transfer from H2O to Ti8C12 while in Ti8C12(C2H4)(4), from Ti8C12 to C2H4 and the energy decrease and stability increase in the formation of Ti8C12(H2O)(8) from Ti8C12(D-2h), while the case is opposite in formation of Ti8C12(C2H4)(4). (C) 1998 Elsevier Science B.V.

引用

页码：54 / 58

页数：5

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