Do Eu@C82 and Gd@C82 have an anomalous endohedral structure?

被引：35

作者：

Mizorogi, Naomi

Nagase, Shigeru ^{[1
]}

机构：

[1] Inst Mol Sci, Dept Theoret Mol Sci, Okazaki, Aichi 4448585, Japan

[2] Grad Univ Adv Studies, Dept Struct Mol Sci, Okazaki, Aichi 4448585, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2006年 / 431卷 / 1-3期

关键词：

D O I：

10.1016/j.cplett.2006.09.046

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：

It has been recently pointed out from MEM/Rietveld analysis of synchrotron X-ray powder diffraction data that Eu@C-82 and Gd@C-82 have exceptionally an anomalous endohedral structure. However, density functional calculations reveal that the anomalous structures are highly unstable and do not correspond to energy minima. It is found that the metal atom in Eu@C-82 and Gd@C-82 is located at an off-centered position near a hexagonal ring in the C2vC82 cage, as found for M@C-82 (M=SC, Y, and La). (c) 2006 Elsevier B.V. All rights reserved.

引用

页码：110 / 112

页数：3

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