锗团簇Ge65, Ge70, Ge75的稳定结构及其电子结构性质

李鹏飞; 张艳革; 雷雪玲; 潘必才

doi:10.7498/aps.62.143602

摘要

将两种全局结构搜索方法(压缩液态法、遗传算法)与锗的紧束缚势模型相互结合, 对Ge65, Ge70, Ge75的稳定结构进行了大规模的搜寻，提出能量较低的可能结构, 然后进一步利用第一性原理方法对这些低能结构进行精确的优化计算, 确定出了这三种尺寸团簇的基态结构. 发现这三种团簇各具有两种稳定的并且能量相近的异构体: 类球形和类椭球形, 这与实验上报道的大尺寸团簇Gen (65 ≤ n ≤ 80) 的结构特征相符合. 简要地分析了这三种团簇基态结构的电子性质.

关键词:

Abstract

The low-lying candidates of Ge65, Ge70 and Ge75 are extensively investigated through combining the tight-binding potential of germanium with two kinds of global minima search strategies: compressing liquid and genetic algorithm. Then, we perform accurate ab initio calculations to optimize the atomic structures of these low-lying candidates and identify the ground state structures. Our calculations predict that there exist two kinds of stable isomers characterizing the sphere- and ellipsoid-like structural features for each sized cluster, and the two kinds of isomers are energetically competitive. This is consistent with the observation for the large sized clusters Gen (65 ≤ n ≤ 80) in experiment. Meanwhile, we also briefly analyze the electronic properties of these three kinds of clusters.

Keywords:

作者及机构信息

1.
中国科学技术大学物理系, 合肥 230026;

2.
江西师范大学物电学院, 南昌 330022

Authors and contacts

1.
Department of Physics, University of Science and Technology of China, Hefei 230026, China;

2.
Department of Physics and Electronic, Jiangxi Normal University, Nanchang 330022, China

参考文献

[1]	Liu Y Z, Luo C L 2004 Acta Phys. Sin. 53 592 (in Chinese) [刘玉真, 罗成林 2004 物理学报 53 592]
[2]	Li Y L, Luo C L 2002 Acta Phys. Sin. 51 2589 (in Chinese) [李延龄, 罗成林 2002 物理学报 51 2589]
[3]	Hao J A, Zheng H P 2004 Acta Phys. Sin. 53 1044 (in Chinese) [郝静安, 郑浩平 2004 物理学报 53 1044]
[4]	Yang J S, Li B X 2006 Acta Phys. Sin. 55 6562 (in Chinese) [杨建宋, 李宝兴 2006 物理学报 55 6562]
[5]	Hunter J M, Fye J L, Jarrold M F, Bower J E 1994 Phys. Rev. Lett. 73 2063
[6]	Ögt S, Chelikowsky J R 1997 Phys. Rev. B 55 R4914
[7]	Bulusu S, Yoo S, Zeng X C 2005 J. Chem. Phys. 122 164305
[8]	Yoo S, Zeng X C 2006 J. Chem. Phys. 124 184309
[9]	Qin W, Lu W C, Zang Q J, Zhao L Z, Chen G J 2010 J. Chem. Phys. 132 214509
[10]	Qin W, Lu W C, Zhao L Z, Zang Q J, Chen G J 2009 J. Chem. Phys. 131 124507
[11]	Li P F, Pan B C 2012 Journal of Physics: Condensed Matter 24 305802
[12]	Brodmeier T, Pretsch E 1994 J. Computat. Chem. 15 588
[13]	Perdew J P, Zunger A 1981Phys. Rev. B 23 5048
[14]	Frisch M J 2004 GAUSSIAN 03 (Revision C.02) Wallingford: Gaussian, inc.
[15]	Zhou R L, Zhao L Y, Pan B C 2009 J. Chem. Phys. 131 034108
[16]	Zhou R L, Pan B C 2008 J. Chem. Phys. 128 234302
[17]	Zhou R L, Pan B C, 2007 Phys. Rev. B 111 5850
[18]	Pan B C, Wang C Z, Turner D E, Ho K M 1998 Chem. Phys. Lett. 292 75

施引文献

[1]	Liu Y Z, Luo C L 2004 Acta Phys. Sin. 53 592 (in Chinese) [刘玉真, 罗成林 2004 物理学报 53 592]
[2]	Li Y L, Luo C L 2002 Acta Phys. Sin. 51 2589 (in Chinese) [李延龄, 罗成林 2002 物理学报 51 2589]
[3]	Hao J A, Zheng H P 2004 Acta Phys. Sin. 53 1044 (in Chinese) [郝静安, 郑浩平 2004 物理学报 53 1044]
[4]	Yang J S, Li B X 2006 Acta Phys. Sin. 55 6562 (in Chinese) [杨建宋, 李宝兴 2006 物理学报 55 6562]
[5]	Hunter J M, Fye J L, Jarrold M F, Bower J E 1994 Phys. Rev. Lett. 73 2063
[6]	Ögt S, Chelikowsky J R 1997 Phys. Rev. B 55 R4914
[7]	Bulusu S, Yoo S, Zeng X C 2005 J. Chem. Phys. 122 164305
[8]	Yoo S, Zeng X C 2006 J. Chem. Phys. 124 184309
[9]	Qin W, Lu W C, Zang Q J, Zhao L Z, Chen G J 2010 J. Chem. Phys. 132 214509
[10]	Qin W, Lu W C, Zhao L Z, Zang Q J, Chen G J 2009 J. Chem. Phys. 131 124507
[11]	Li P F, Pan B C 2012 Journal of Physics: Condensed Matter 24 305802
[12]	Brodmeier T, Pretsch E 1994 J. Computat. Chem. 15 588
[13]	Perdew J P, Zunger A 1981Phys. Rev. B 23 5048
[14]	Frisch M J 2004 GAUSSIAN 03 (Revision C.02) Wallingford: Gaussian, inc.
[15]	Zhou R L, Zhao L Y, Pan B C 2009 J. Chem. Phys. 131 034108
[16]	Zhou R L, Pan B C 2008 J. Chem. Phys. 128 234302
[17]	Zhou R L, Pan B C, 2007 Phys. Rev. B 111 5850
[18]	Pan B C, Wang C Z, Turner D E, Ho K M 1998 Chem. Phys. Lett. 292 75

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