A density functional study of small (NiTi)(x) clusters with x=1-3

作者：Tan K; Gu Y; Lin M^*

来源：Chemical Research in Chinese Universities, 2005, 21(1): 96-99.

• NiTi cluster
• DFT
• isolobel analogy

Systematic studies on the geometry, electronic structure and vibrational properties of small (NiTi)(x) clusters with x=1-3, within the framework of the density functional theory, were performed in this work. The electronic structure analyses were used to investigate the bonding between the early-late(EL) transition metals in their alloy. The results of our calculations have been used to predict (NiTi)(x) clusters structure for the ground state and confirm that s-electron density is transferred from Ti atoms to Ni atoms followed by the back donation of electrons through the d-orbital. The study provides a fragment approach based on the isolobal analogy that NiTi molecular fragments play a significant role in forming clusters.

• 出版日期2005-1
• 单位厦门大学