A theoretical study of the TiC5 cluster.
The geometric and electronic properties of the titanium carbide TiC(5) cluster in its neutral and anionic charge states have been investigated using density functional theory (DFT) at the B3LYP level. The nonplanar six-membered ring-type or "butterflylike" structures are found to be the equilibrium geometric structures of TiC(5) and TiC(5) (-). Time-dependent DFT is used in the calculation of the excited states. The theoretical assignment at the B3LYP level for the features in the photoelectron spectrum is given. All results obtained are in good agreement with the available experimental data.
Yuan
Yongbo
Y
Department of Applied Physics, Nanjing University of Science and Technology, Nanjing 210094, People's Republic of China.
Deng
Kaiming
K
Liu
Yuzhen
Y
Tang
Chunmei
C
Tan
Weishi
W
Huang
Decai
D
Yang
Jinlong
J
Wang
Xin
X