Crystal structures and electronic properties of BaC2 isomers by theoretical study based on DFT
Band structures and electronic properties of two BaC2 isomers were calculated by using density func tional theory (DFT) properly. The ionic bond features are all typical between cation (Ba) and anion clusters (C2) in both structures of the isomers. However, a much stronger covalent bond exists in anion clusters which can be seen by inspecting the electron distribution contour that has a dull bell like shape between two carbon atoms. The shortest distance between Ba2+and C22-and the bond length in anion clusters are different in these isomers of BaC2, which are 0.2945 nm and 0.1185 nm for the structure with the 14/mmm space group and 0.2744 and 0.1136 nm with the C2/c type, respectively. Band structures were clarified by combining the DOS to indicate the ionic bonding features more clearly. Population analysis provided further evidence on these ideas. Thermodynamical calculation results reveal that the transition temperature of these two polymorphs of BaC2 locates near 132 K, which is consistent with the recent experimental results.
functional materials metal diaries phase transition electron density first principle calculation orbital bonding state
FENG Jing XIAO Bing CHEN Jing Chao
Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of China Key School of Materials Science and Engineering, Xian Jiaotong University, Xian 710049, China
国际会议
广州
英文
1314-1319
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）