Quantum-chemical study of endohedral fullerenes

被引：12

作者：

Starikov, A. G. ^{[1
]}

Gapurenko, O. A. ^{[1
]}

Buchachenko, A. L. ^{[2
]}

Levin, A. A. ^{[3
]}

Breslavskaya, N. N. ^{[3
]}

机构：

[1] So Fed Univ, Res Inst Phys & Organ Chem, Rostov Na Donu 344090, Russia

[2] Moscow MV Lomonosov State Univ, Moscow 119991, Russia

[3] Russian Acad Sci, Inst Gen & Inorgan Chem, Moscow 119991, Russia

来源：

RUSSIAN JOURNAL OF GENERAL CHEMISTRY | 2008年 / 78卷 / 04期

基金：

俄罗斯基础研究基金会;

关键词：

D O I：

10.1134/S1070363208040397

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

State-of-the-art in quantum-chemical research on endohedral fullerenes is considered. Separate chapters are devoted to complexes with noble gases, main group elements, and methals and their nitrides. The structures and the mechanisms of formation and decomposition of these compound sare highlighted. Applicability of various quantum-chemical methods for endohedral fullerene complexes is discussed. Problems associated with the use of the ROHF and UHF methods are revealed. The DFT method with hybrid functionals and effective core potentials for heavy atoms is shown to hold the greatest promise.

引用

页码：793 / 810

页数：18

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