Al7CX (X = Li-Cs) clusters:: Stability and the prospect for cluster materials

被引:23
作者
Ashman, C [1 ]
Khanna, SN
Pederson, MR
Kortus, J
机构
[1] Virginia Commonwealth Univ, Dept Phys, Richmond, VA 23284 USA
[2] USN, Res Lab, Ctr Computat Mat Sci 6392, Washington, DC 20375 USA
关键词
D O I
10.1103/PhysRevB.62.16956
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Al7C clusters, recently found to have a high-electron affinity and exceptional stability, are shown to form ionic molecules when combined with alkali-metal atoms. Our studies, based on an ab initio gradient-corrected density-functional scheme, show that Al7CX (X=Li-Cs) clusters have a very low-electron affinity and a high-ionization potential. When combined, the two- and four-atom composite clusters of Al7CLi units leave the Al7C clusters almost intact. Preliminary studies indicate that Al7CLi may be suitable to form cluster-based materials.
引用
收藏
页码:16956 / 16961
页数:6
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