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The initial geometries of FenO+m(n+m=4) clusters are built by using the "binomial" scheme. And 12 stable isomers are obtained by optimization and frequency analysis based on the density-functional theory GGA (PW91) and the all-electron numerical basis set. 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 stable isomers are determined and analyzed. It is found that Fe—O bonds are important for stabilizing the FenO+m clusters, and that the total magnetic moments of the isomers are mainly dependent on the magnetic moment of iron atoms and the arrangement of the magnetic moments of the atoms.
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Keywords:
- FenO+m clusters /
- Fe—O bond /
- binding energy /
- magnetism
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[6] Schrder D, Jackson P, Schwarz H 2000 Eur. J. Inorg. Chem. 6 1171
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[16] Yang C L, Wang M S, Sun M Y, Wang D H, Ma X G, Gong Y B 2008 Chem. Phys. Lett. 457 50
[17] Yao J G, Wang X W, Wang Y X, Jing Q, Luo Y H 2008 Acta. Phys. Sin. 57 4170 (in Chinese) [姚建刚、王献伟、王渊旭、井 群、罗有华 2008 57 4170]
[18] Zhao W J, Lei X L, Yan Y L, Yang Z, Luo Y H 2007 Acta. Phys. Sin. 56 5214 (in Chinese) [赵文杰、雷雪玲、闫玉丽、杨 致、罗有华 2007 56 5214]
[19] Qi K T, Yang C L, Li B, Zhang Y, Sheng Y 2009 Acta. Phys. Sin. 58 6958 (in Chinese) [齐凯天、杨传路、李 兵、张 岩、盛 勇 2009 58 6958]
[20] Liu X, Zhao G F, Guo L J, Wang X W, Zhang J, Jing Q, Luo Y H 2007 Chin.Phys. 16 3368
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[1] Jones N O, Reddy B V, Rasouli F, Khanna S N 2006 Phys. Rev. B 73 119901
[2] Shiroishi H, Oda T, Hamada I, Fujima N 2003 Eur. Phys. J. D 24 85
[3] Ding X L, Xue W, Ma Y P, Wang Z C, He S G 2009 J. Chem. Phys. 130 014303
[4] Gutsev G L, Khanna S N, Rao B K, Jena P 1999 J. Phys. Chem. A 103 5812
[5] Shiroishi H, Oda T, Hamada I, Fujima N 2004 Mol. Simulat. 30 911
[6] Schrder D, Jackson P, Schwarz H 2000 Eur. J. Inorg. Chem. 6 1171
[7] Jackson P, Harvey J N, Schrder D, Schwarz H 2001 Int. J. Mass Spectrom 204 233
[8] Li M, Liu S R, Armentrout P B 2009 J. Chem. Phys. 131 144310
[9] Molek K S, Anfuso-Cleary C, Duncan M A 2008 J. Phys. Chem. A 112 9242
[10] Ryzhkov M V, Ivanovskii A L, Delley B T 2005 Chem. Phys. Lett. 404 400
[11] Sun M Y, Yang C L, Wang M S, Gong Y B, Zhu Y T, Liu W 2008 J. Phys. Chem. A 112 4557
[12] Delley B 1990 J. Chem. Phys. 92 508
[13] Chen Y H, Zhang C R, Ma J 2005 Acta. Phys. Sin. 54 175 (in Chinese) [陈玉红、张材荣、马 军 2005 54 175]
[14] Ge G X, Luo Y H 2008 Acta. Phys. Sin. 57 4854 (in Chinese) [葛桂贤、罗有华 2008 57 4854]
[15] Yang C L, An Y P, Sun M Y, Wang M S, Wang D H, Ma X G, Gong Y B 2009 Chem. Phys. Lett. 474 312
[16] Yang C L, Wang M S, Sun M Y, Wang D H, Ma X G, Gong Y B 2008 Chem. Phys. Lett. 457 50
[17] Yao J G, Wang X W, Wang Y X, Jing Q, Luo Y H 2008 Acta. Phys. Sin. 57 4170 (in Chinese) [姚建刚、王献伟、王渊旭、井 群、罗有华 2008 57 4170]
[18] Zhao W J, Lei X L, Yan Y L, Yang Z, Luo Y H 2007 Acta. Phys. Sin. 56 5214 (in Chinese) [赵文杰、雷雪玲、闫玉丽、杨 致、罗有华 2007 56 5214]
[19] Qi K T, Yang C L, Li B, Zhang Y, Sheng Y 2009 Acta. Phys. Sin. 58 6958 (in Chinese) [齐凯天、杨传路、李 兵、张 岩、盛 勇 2009 58 6958]
[20] Liu X, Zhao G F, Guo L J, Wang X W, Zhang J, Jing Q, Luo Y H 2007 Chin.Phys. 16 3368
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