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合金纳米粒子展示出单金属粒子所不具有的多功能性能, 而其稳定结构的研究对于进一步了解其催化性能具有重要的意义. 本文采用改进的遗传算法和量子修正Sutton-Chen型多体势对二十四面体Au-Cu-Pt三元合金纳米粒子的稳态结构进行了系统的研究. 针对不同尺寸、不同组成比例的合金纳米粒子, 探讨了遗传算法的收敛性及初始构型对稳态结构的影响. 计算的结果表明: 初始结构的选取并不影响最终的稳定结构, 并且改进的遗传算法具有较好的稳定性; Au和Cu形成表面偏聚, 而Pt则倾向于分布在内层; 当Au或Cu比例较小时, Au和Cu表现出表面最大偏聚; 当Au与Cu原子数之和大于表面原子数时, 二者表现出竞争偏聚, 且Cu的偏聚效应较强; 随着Au, Cu原子数继续增长至大于表面和次表面原子数之和时, Au的偏聚性能增强. 此外, Cu在占据表面后, 会越过次外层, 与Pt在内层形成混合相结构.
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[1] Zhou Z Y, Tian N, Li J T, Broadwell I, Sun S G 2011 Chem. Soc. Rev. 40 4167
[2] Ferrando R, Jellinek J, Johnston R L 2008 Chem. Rev. 108 845
[3] Balerna A, Evangelisti C, Schiavi E, Vitulli G, Bertinetti L, Martra G, Mobilio S 2013 J. Phys.: Conf. Ser. 430 012052
[4] Yun K, Cho Y H, Cha P R, Lee J, Nam H S 2012 Acta Mater 60 4908
[5] Huang R, Shao G F, Wen Y H, Sun S G 2014 Phys. Chem. Chem. Phys. 16 22754
[6] Deng Y J, Tian N, Zhou Z Y, Huang R, Liu Z L, Xiao J, Sun S G 2012 Chem. Sci. 3 1157
[7] Cheng D J, Liu X, Cao D P 2007 Nanotechnology 18 475702
[8] Kahanal S, Nabraj B, Velazquez-Salazar JJ 2013 Nanoscale 5 12456
[9] Bhagiyalakshmi M, Anuradha R, ParBull S D 2010 Bull. Korean Chem. Soc. 31 120
[10] Kang S W, Lee Y W, Park Y S 2013 ACS Nano 7 7945
[11] Fan T E, Liu T D, Zheng J W, Shao G F, Wen Y H 2015 J. Mater. Sci. 50 3308
[12] Guo S J, Zhang S, Sun X L, Sun S H 2011 J. Am. Chem. Soc. 133 15354
[13] Tian N, Zhou Z Y, Sun S G, Ding Y, Wang Z L 2007 Science 316 732
[14] Sun X L, Li D G, Ding Y, Zhu W L, Guo S J, Wang Z L, Sun S H 2014 J. Am. Chem. Soc. 136 5745
[15] Liu T D,Zheng J W, Shao G F, Fan T E, Wen Y H 2015 Chin. Phys. B 24 033601
[16] Oh J S, Nam H S, Choi J H, Lee S C 2013 Met. Mater. Int. 19 513
[17] Lv J, Wang Y, Zhu L, Ma Y 2012 J. Chem. Phys. 137 084104
[18] Chen Z, Jiang X, Li J, Li S, Wang L 2013 J. Comput. Chem. 34 1046
[19] Chen Z H, Jiang X W, Li J B, Li S S 2013 J. Chem. Phys. 138 214303
[20] Liu T D, Chen J R, Hong W P, Shao G F, Wang T N, Zheng J W, Wen Y H 2013 Acta Phys. Sin. 62 193601
[21] Cagin T, Kimura Y, Qi Y, Li H, Ikeda H, Johnson W L, Goddard W A 1999 Mater. Res. Soc. Symp. Proc. 554 43
[22] Li S F, Zhao X J, Xu X S, Gao Y F, Zhang Z Y 2013 Phys. Rev. Lett. 111 115501
[23] Zhang H J, Watanabe T, Okumura M, Haruta M, Toshima N 2012 Nature Mater. 11 49
[24] Liu T D, Fan T E, Shao G F, Zheng J W, Wen Y H 2014 Phys. Lett. A 378 2965
[25] Xiao S, Hua W, Luo W, Wu Y, Li X, Deng H 2006 Eur. Phys. J. B 54 479
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