Geometries and stabilities of the carbon clusters with the rhodium impurity: a computational investigation.
A density functional study of the RhCn(n = 1-6) clusters with different spin states has been carried out systematically by using the B3LYP/Lan2DZ method. The equilibrium geometries associated with total energies and natural populations of RhCn (n = 1-6) clusters are calculated and presented. Stabilities and electronic properties are discussed in detail. The relative stabilities in term of the calculated fragmentation energies show that the lowest-energy RhCn clusters with rhodium atom being located at terminal of carbon chain are the linear geometries and the ground states of the RhCn clusters alternate between doublet (for n-odd members) and quartet (for n-even members) states. Furthermore, the calculated fragmentation energies of the RhCn show strong even-odd alternations: the RhCn clusters with an odd number of carbon atoms are more stable than those with an even number ones. In addition, we comment on the charge transfer and chemical bonding properties within the clusters.
Jia
Li-Chao
LC
Institute of Solid State Physics, The Chinese Academy of Sciences, Hefei 230031, People's Republic of China.
Zhao
Run-Ning
RN
Han
Ju-Guang
JG
Sheng
Liu-Si
LS
Cai
Wei-Ping
WP