Theoretical Investigations of La2C2 Cluster
来源期刊：JOURNAL OF RARE EARTHS2003年第4期
论文作者：武志坚 张思远 周誓红
Key words：computational chemistry; density functional theory; La2C2; structure; stability; rare earths;
Abstract: Possible structures of La2C2 were studied and proposed by use of density functional theory. All proposed isomers are planar. The results indicate that the structure with the lowest symmetry (C1) is the most stable. Linear isomers are not favored.
武志坚1，张思远1，周誓红1
(1.Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China)
Abstract:Possible structures of La2C2 were studied and proposed by use of density functional theory. All proposed isomers are planar. The results indicate that the structure with the lowest symmetry (C1) is the most stable. Linear isomers are not favored.
Key words:computational chemistry; density functional theory; La2C2; structure; stability; rare earths;
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