AB-INITIO STUDY OF B4C2, B2C4 CLUSTERS

Authors
GE MF HUANG XR FENG JK YANG C SUN CC
Citation
Mf. Ge et al., AB-INITIO STUDY OF B4C2, B2C4 CLUSTERS, Gaodeng xuexiao huaxue xuebao, 18(11), 1997, pp. 1838-1841
Citations number
18
Journal title
Gaodeng xuexiao huaxue xuebao → ACNP
ISSN journal
02510790
Volume
18
Issue
11
Year of publication
1997
Pages
1838 - 1841
Database
ISI
SICI code
0251-0790(1997)18:11<1838:ASOBBC>2.0.ZU;2-C
Abstract
Various possible geometric configurations of B4C2, B2C4 clusters were studied by using quantum-chemical ab initio method, and their vibratio nal spectra were calculated. The stable configurations of B2C4 are lin ear or planar; while those of B4C2 are linear, planar or three-dimensi onal, 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.