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Sun MY, Yang CL, Wang MS, et al. Structural, electronic, and magnetic properties of Fe3C2 cluster. J Phys Chem A. 2008;112(20):4556-61doi: 10.1021/jp7121592.
Sun, M. Y., Yang, C. L., Wang, M. S., Gong, Y. B., Zhu, Y. T., & Liu, W. (2008). Structural, electronic, and magnetic properties of Fe3C2 cluster. The journal of physical chemistry. A, 112(20), 4556-61. https://doi.org/10.1021/jp7121592
Sun, Mei-Yu, et al. "Structural, electronic, and magnetic properties of Fe3C2 cluster." The journal of physical chemistry. A vol. 112,20 (2008): 4556-61. doi: https://doi.org/10.1021/jp7121592
Sun MY, Yang CL, Wang MS, Gong YB, Zhu YT, Liu W. Structural, electronic, and magnetic properties of Fe3C2 cluster. J Phys Chem A. 2008 May 22;112(20):4556-61. doi: 10.1021/jp7121592. PMID: 18444633.
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J Phys Chem A. 2008 May 22;112(20):4556-61. doi: 10.1021/jp7121592.

Structural, electronic, and magnetic properties of Fe3C2 cluster.

The journal of physical chemistry. A

Mei-Yu Sun, Chuan-Lu Yang, Mei-Shan Wang, Yu-Bing Gong, Ying-Tao Zhu, Wei Liu

Affiliations

  1. College of Physics and Electronic Engineering, Ludong University, Yantai 264025, People's Republic of China.

PMID: 18444633 DOI: 10.1021/jp7121592

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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