Document Type
Article
Original Publication Date
1996
Journal/Book/Conference Title
Journal of Chemical Physics
Volume
105
Issue
24
DOI of Original Publication
10.1063/1.472901
Date of Submission
October 2015
Abstract
The equilibrium geometries, binding energies, and electronic structure of neutral FeC n (n≤3) clusters have been calculated self‐consistently using ab initio molecular orbital theory. The exchange and correlation contributions to the total energy were computed using both the density functional method (with and without nonlocal correction) as well as the Hartree–Fock–Möller–Plesset theory. All levels of theory predict the equilibrium geometries to be cyclic. The binding energies, bond lengths, and the Mulliken charges obtained from both methods of calculations are also in agreement. The results are compared with recent mobility and photoelectron spectroscopy experiments.
Rights
Nash, B. K., Rao, B. K., & Jena, P. Equilibrium structure and bonding of small iron-carbon clusters. The Journal of Chemical Physics, 105, 11020 (1996). Copyright © 1996 American Institute of Physics.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.472901