A calculation study on the configuration of Al12C Cluster
The energetics and electronic structures of several Al12C configurations as well as their configuration evolution are investigated by a molecular orbital DMol3 program based on density functional theory, with the aid of the minimum energy path (MEP) in the climbing image nudged elastic band method (CI-NEB). A new low symmetrical isomer of AI12C cluster, i.e., Cs-Al12C, at the saddle point in the MEPs is detected. Several parameters, such as the binding energy Eb, the HOMO-LUMO energy gap △2sH_L, the electron affinity Eea and the vertical electron detachment energy EVde, are adopted to characterize and evaluate the stability of AI12C configurations. The C atom in the CS-Al12C configuration is demonstrated to locate on a surface consisting of four Al atoms and some covalent bonds exist between the C and its four Al neighbors. And the difference in Eb between CS-AI12C and Ih-Al12C configurations is proved to be very small. Different from the Ih icosahedron, the calculated Eea and Evde of neutral Cs-Al12C configuration and the absorption spectra of anionic CS-Al12C clusters are in good agreement with experimental data. The configuration evolution between neutral CS-Al12C and neutral Ih-Al12C and the synthesis preference in the mode of Al12+C→ Al12C reveal Cs-Al12C configuration is able to coexist with ground-state Ih-Al12C structure in energetics and the Cs-Al12C configuration has a high formation ability compared with Ih-Al12C structure.
Al12C cluster stability of configurations density functional theory minimum energy path
G.F.Li P.Peng X.B.Zeng D.W.Zhou S.C.Han
School of Materials Science and Engineering, Hunan University, Changsha,410082, China School of Materials Science and Engineering, Hunan University, Changsha,410082, China Corresponding
国际会议
广州
英文
944-960
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）