Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (05): 676-682.doi: 10.3866/PKU.WHXB20070511

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Interaction of Iron Atomand Nitrogen Molecule ——the End-on Linear and Bent Structures

WANG Chao-Jie   

  1. School of Pharmacy, Wenzhou Medical College, Wenzhou 325035, Zhejiang Province, P. R. China
  • Received:2006-09-22 Revised:2006-11-21 Published:2007-04-28
  • Contact: WANG Chao-Jie

Abstract: Density functional theory (DFT) B3LYP calculations were performed on end-on linear and bent FeN2 structures using 6-311+G(d) basis sets. The geometric structures, bonding properties, natural electronic configuration, natural charges, and total spin densities were studied. The linear structure was more stable than the bent one. Lots of electronic states were investigated and compared with earlier calculations at high level ab initio molecular orbital and DFT methods. The lowest state was 13∑- for L-FeN2 but its energy was 21.6 kJ·mol -1 higher than the ground state reactants Fe(a5D) and N2(1∑+g) by 21.6 kJ·mol-1. The results showed that the nitrogen molecule was activated very little by the excited states Fe atom, the bond length of N2 in L-FeN2 complex elongated less than 7 pm in all states, and adsorbed with ground state by the van der Waals interaction force.

Key words: Iron atom, Nitrogen molecule, Density functional theory


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