Electronic structures and chemical bonding in 4d- and 5d-transition metal mononitrides

Abstract

Bond distances, vibrational frequencies, dipole moments, dissociation energies, electron affinities and ionisation potentials of 4d- and 5d- transition metal mononitrides molecules in neutral, positively and negatively charged ions were studied using density functional method B3LYP. The bonding patterns are complex for these systems, which involves covalent, ionic and dative components. The calculated results are compared with the available data and across the series.

Keywords:

• MN (M = 4d- and 5d-transition metal)
• density functional theory
• electronic structures
• chemical bonding

Acknowledgements

The authors thank National Natural Science Foundation of China (NSFC) (Grant Nos. 90922015, 20773117, 20831004), and Eleventh Five-year Plan Research Project of Jilin Province Education Department (2008305) and Doctor Research Starting Fund of Jilin Agriculture University (2007005) for financial support.