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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.
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 analyzes 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.