DENSITY FUNCTIONAL THEORY STUDY OF THE INTERACTIONS BETWEEN AN IRON ATOM AND A DINITROGEN MOLECULE I: THE END-ON LINEAR AND BENT STRUCTURES

Abstract

Density functional theory calculations at the level of B3LYP have been performed to systematically study the linear and bent structures of the end-on FeN 2. The linear structure was found to be more stable than the bent one and the lowest bonding state was concluded to be a linear 13Σ-. The geometric structure and vibrational frequency for each electronic state were reported. The bonding properties were analyzed in terms of natural electronic configurations, natural charges, and spin densities, etc. The results revealed that the interaction between N 2 and the ground state Fe atom is a weak van der Waals interaction; covalently bonded FeN 2 may be formed by using the excited states of Fe atom where the N 2 unit remains almost intact.