Planar tetracoordinate carbons with a double bond in CAl3E clusters.
The potential energy surfaces of a series of clusters with the formula CAl3E (E = P, As, Sb, Bi) are systematically explored using density functional theory and high level ab initio calculations. The global minimum structure of these clusters contains a planar tetracoordinate carbon atom. The presence of a C=E double bond is supported by the Wiberg bond indices, the adaptive natural density partitioning analysis, and the magnetic response. Our results show that these planar tetracoordinate carbon clusters are both thermodynamically and kinetically viable species in the gas phase.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China. yhdd@mail.jlu.edu.cn.
Zhong-Hua
ZH
Cui
Yi-Hong
YH
Ding
José Luis
JL
Cabellos
Edison
E
Osorio
Rafael
R
Islas
Albeiro
A
Restrepo
Gabriel
G
Merino