Structural, electronic, and magnetic properties of fe(3)c(2) cluster |
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Authors: | Sun Mei-Yu Yang Chuan-Lu Wang Mei-Shan Gong Yu-Bing Zhu Ying-Tao Liu Wei |
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Institution: | College of Physics and Electronic Engineering, Ludong University, Yantai 264025, People's Republic of China. |
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Abstract: | On the basis of density-functional theory and all-electron numerical basis set, 20 stable isomers of Fe(3)C(2) cluster are found through optimization calculations and frequency analysis from 108 initial structures. A nonplanar C(s) structure with nonet spin multiplicity and 482.978 kcal/mol of binding energy is found as the candidate of global minimum geometry of Fe(3)C(2) cluster. The binding energies, the energy gaps between the highest occupied molecular orbital and the lowest unoccupied molecular orbital, and the magnetic moments of all the isomers are reported. The relationship between the molecular properties and geometrical structures is also investigated. |
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