First-principles study on Ca8Cn (n ≤ 12) and CamC12 (m ≤ 8) metal carbides

被引：5

作者：

Chen, Gang ^{[1
,2
]}

Peng, Qi ^{[2
]}

Kawazoe, Yoshiyuki ^{[2
]}

机构：

[1] Univ Jinan, Dept Phys, Jinan 250022, Shandong, Peoples R China

[2] Tohoku Univ, Inst Mat Res, Sendai, Miyagi 9808577, Japan

来源：

PHYSICS LETTERS A | 2011年 / 375卷 / 06期

关键词：

First-principles calculation; Cluster; Nanostructure; Ca-decorated carbon materials; Hydrogen storage; HYDROGEN STORAGE; AB-INITIO; C-60; ADSORPTION; FULLERENE; CLUSTERS;

D O I：

10.1016/j.physleta.2011.01.002

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We performed an extensive structure optimization for small Ca8Cn (n <= 12) and CamC12 (m <= 8) clusters by using density functional theory. The structure would gain CaC2 bulk characters for Ca8Cn with n >= 7 and CamC12 with m >= 6, respectively. Two cage-like structures were found and their structural stability was evaluated by molecular dynamics simulations. The Ca 4s valence electrons are donated to the pi orbitals of dicarbon and part of the donated electrons is back donated to the Ca 3d split orbitals. Both Ca and C atoms contribute to the magnetic properties. The net charge on Ca analyzed with Bader technique is about +1.4e. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：994 / 999

页数：6

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