摘要
Growth modes of the free-standing NiCN （N ≤ 8） and Ni2CN （N ≤ 8） dusters are investigated by the allelectron density functional theory. The results reveal that there are two competing modes for the growth of these clusters： the linear chain and the ring structure without transannular bonds. The lowest-energy geometries of NiCN （N ≤ 8） are the linear chains with the Ni atom at one end, except for NiC2 and NiCT. The Ni2CN （N ≤ 8） clusters all prefer to the linear chains with the two Ni atoms at the two ends. Miilliken population analysis indicates that the total spin of the lowest-energy cluster show significant odd-even alternation. The NiMCN （M = 1,2） clusters with the even N are one and those with the odd-N are zero.
Growth modes of the free-standing NiCN （N ≤ 8） and Ni2CN （N ≤ 8） dusters are investigated by the allelectron density functional theory. The results reveal that there are two competing modes for the growth of these clusters： the linear chain and the ring structure without transannular bonds. The lowest-energy geometries of NiCN （N ≤ 8） are the linear chains with the Ni atom at one end, except for NiC2 and NiCT. The Ni2CN （N ≤ 8） clusters all prefer to the linear chains with the two Ni atoms at the two ends. Miilliken population analysis indicates that the total spin of the lowest-energy cluster show significant odd-even alternation. The NiMCN （M = 1,2） clusters with the even N are one and those with the odd-N are zero.
基金
Supported by the National Natural Science Foundation of China under Grant No 10574037, the National Basic Research Programme of China under Grant No 2006CB605101, the Natural Science Foundation of Hebei Province under Grant No A2007000227, and the Doctorial Start-up Fund of Hebei Normal University （L2005B07）. The authors would like to thank Dr N. E. Davison and Dr X. H. Qi for their help with the language.
