Ab initio study of B4C2, B2C4 clusters
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE（1997）
Abstract
Various possible geometric configurations of B4C2, B2C4 clusters were studied by using quantum-chemical ab initio method, and their vibrational spectra were calculated. The stable configurations of B2C4 are linear or planar; while those of B4C2 are linear, planar or three-dimensional, Therefore, B4C2 is similar to B-6, B2C4 is similar to C-6. It is an important effect of stability that B4C2 and B2C4 have B-C and C-C multiple-bond, and a strong conjugated effect.
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Key words
B4C2 cluster,B2C4 cluster,geometric configuration,electronic structure,vibrational spectra
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