CNB-(N-LESS-THAN-13) - LASER GENERATION AND AB-INITIO CALCULATIONS

被引:55
作者
WANG, CR [1 ]
HUANG, RB [1 ]
LIU, ZY [1 ]
ZHENG, LS [1 ]
机构
[1] XIAMEN UNIV,DEPT CHEM,STATE KEY LAB PHYS CHEM SOLID SURFACE,XIAMEN 361005,PEOPLES R CHINA
基金
中国国家自然科学基金;
关键词
D O I
10.1016/0009-2614(95)00750-X
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
CnB- duster anions with n < 13 were generated from direct laser vaporization and studied by mass spectrometry. Ab initio calculations were performed on the clusters to optimize their geometries, and to obtain their electron detachment energies and fragmentation energies. The calculated results show that CnB- with even a are much more stable than those with odd n, in agreement with the mass spectrometry experimental observation. Qualitative molecular orbital diagrams have been drawn which relate the number of total valence electrons of the cluster anions to their electronic features.
引用
收藏
页码:355 / 360
页数:6
相关论文
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