-
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:
- germanium clusters /
- tight-binding potential /
- genetic algorithm /
- compressing liquid
[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
-
[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
计量
- 文章访问数: 5078
- PDF下载量: 1735
- 被引次数: 0
下载:
