The atomic nature of endohedrally encapsulated nitrogen N@C60 studied by density functional and Hartree-Fock methods

被引：53

作者：

Greer, JC ^{[1
]}

机构：

[1] NMRC, Cork, Ireland

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 326卷 / 5-6期

关键词：

D O I：

10.1016/S0009-2614(00)00839-3

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：

An amazing resilience of the atomic properties of nitrogen encapsulated within buckminsterfullerene have been experimentally and theoretically observed in previous studies. Computations on the N@C-60 system using correlated and non-correlated methods are presented to investigate the extent which the encapsulated nitrogen is independent of the buckminsterfullerene cage, and in what sense does the nitrogen remain 'atomic'. The results indicate the endohedral nitrogen-buckminsterfullerene interaction is repulsive and the nitrogen charge cloud is shown to be contracted with respect to its free atom counterpart. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：567 / 572

页数：6

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