Crystal structures and electronic properties of MC2 (M = Mg, Ca,Sr, Ba) by comparative studies based on ab-initio calculations

摘要：

Band structures and electronic properties of MC2 were studied by density functional theory (DFT) calculation. The chemical bonds are admixed with an ionic bond between M2+and 22-and a strong covalent bond in anion clusters. Orbital hybridization effect is much stronger for ions with smaller radius. Relatively flat dispersion relations of band structures are indicated the localized bonding state and population analysis provided further information on this aspect. The results of DOS show the valence band near the EF is all dominated by 2p orbit of carbon atoms and metals play an important role in conduction band.

作者: B.Xiao J.Feng J.C.Chen L.Yu

作者单位: Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, and Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China, and School of Material and Metallurgy, Northeastern University, Shengyang 110004, PR China

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 1289-1294

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）