Structure and electronic properties of Gen (n=2-25) clusters from density-functional theory -: art. no. 205411

被引:92
作者
Wang, JL [1 ]
Wang, GH
Zhao, JJ
机构
[1] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Peoples R China
[2] Nanjing Univ, Dept Phys, Nanjing 210093, Peoples R China
[3] Guangxi Univ, Dept Phys, Nanning 530004, Peoples R China
[4] Univ N Carolina, Dept Phys & Astron, Chapel Hill, NC 27599 USA
关键词
D O I
10.1103/PhysRevB.64.205411
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The geometrical and electronic structures of the germanium clusters with up to 25 atoms are studied by using density-functional theory with the generalized gradient approximation. The Ge-n clusters follow a prolate growth pattern with n greater than or equal to 13. For medium-sized clusters. we find two kinds of competing structures, stacked layered structures and compact structures. The stacked layered structures with capped tetrahedron Ge-9 cluster are more stable than compact structures and other stacked structures. The size dependence of cluster binding energies, highest-occupied and lowest-unoccupied molecular orbital gap, and ionization potentials are discussed and compared with experiments.
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页数:5
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