Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules

被引：11

作者：

Alegret, Nuria ^{[1
]}

Mulet-Gas, Marc ^{[1
]}

Aparicio-Angles, Xavier ^{[1
]}

Rodriguez-Fortea, Antonio ^{[1
]}

Poblet, Josep M. ^{[1
]}

机构：

[1] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, Tarragona 43007, Spain

来源：

COMPTES RENDUS CHIMIE | 2012年 / 15卷 / 2-3期

关键词：

Semi-empirical calculations; Density functional calculations; Electron transfer; Fullerenes; Transition metals; HOMO-LUMO gap; Pyracylene motifs; MATERIALS SCIENCE; M3N-AT-C-2N M; FULLERENES; STABILIZATION; CAGE; CLUSTER; APPROXIMATION; ENCAPSULATION; ENERGY; SC;

D O I：

10.1016/j.crci.2011.09.004

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structure of endohedral metallofullerenes is rationalized by connecting the apparently independent orbital and topological rules that explain the stability of this family of fullerenes. The separation of the 12 pentagons of the fullerene, which is maximized in order to minimize the Coulomb repulsion, is found to be correlated with the orbital energies of the cage that accepts the electron transfer from the internal cluster. An explanation for the absence of non-IPR cages in large-size EMFs is also provided. (C) 2011 Academie des sciences. Published by Elsevier Masson SAS. All rights reserved.

引用

页码：152 / 158

页数：7

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