First-principles study of the electronic structures of icosahedral TiN (N=13,19,43,55) clusters.
We have studied the electronic structures of icosahedral Ti(N) clusters (N=13, 19, 43, and 55) by using a real-space first-principles cluster method with generalized gradient approximation for exchange-correlation potential. The hexagonal close-packed and fcc close-packed clusters have been studied additionally for comparisons. It is found that the icosahedral structures are the most stable ones except for Ti(43), where fcc close-packed structure is favorable in energy. We present and discuss the variation of bond length, the features of the highest occupied molecular orbitals and the lowest unoccupied molecular orbital, the evolution of density of states, and the magnetic moment in detail. The results are in good agreement with the predictions from the collision-induced dissociation and size-selected anion photoelectron spectroscopy experiments.
Wang
Shan-Ying
SY
Institute for Materials Research, Tohoku University, Aoba-ku, Sendai 980-8577, Japan. sywang@imr.edu
Yu
Jing-Zhi
JZ
Mizuseki
Hiroshi
H
Yan
Jia-An
JA
Kawazoe
Yoshiyuki
Y
Wang
Chong-Yu
CY