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题名: Electronic and structural properties of C-36 molecule
作者: Yu, XQ ;  Wu, CJ ;  Wang, CL ;  Su, ZB
刊名: INTERNATIONAL JOURNAL OF MODERN PHYSICS B
出版日期: 1999
卷号: 13, 期号:12, 页码:1513-1523
学科分类: Physics
通讯作者: Yu, XQ , China Ctr Adv Sci & Technol, World Lab, POB 8730, Beijing 100080, Peoples R China.
部门归属: Peking Univ, Dept Phys, Beijing 100871, Peoples R China; China Ctr Adv Sci & Technol, World Lab, Beijing 100080, Peoples R China; Chinese Acad Sci, Inst Theoret Phys, Beijing 100080, Peoples R China
英文摘要: The extended SSH model and Bogoliubov-de-Gennes (BdeG) formalism are applied to investigate the electronic properties and stable lattice configurations of C-36 We focus the problem on the molecule's unusual D-6h symmetry. The electronic part of Hamiltonian without Coulomb interaction is solved analytically. We found that the gap between HOMO and LUMO is small due to the long distance hopping between the 2nd and 5th layers. The charge densities of HOMO and LUMO states are mainly distributed in the two layers, that causes a large splitting between the spin triplet and singlet excitons. The differences of bond lengths, angles and charge densities among molecule and polarons are discussed.
收录类别: SCI
原文出处: 查看原文
WOS记录号: WOS:000081429200005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://ir.itp.ac.cn/handle/311006/13150
Appears in Collections:理论物理所1978-2010年知识产出_期刊论文

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Recommended Citation:
Yu, XQ,Wu, CJ,Wang, CL,et al. Electronic and structural properties of C-36 molecule[J]. INTERNATIONAL JOURNAL OF MODERN PHYSICS B,1999,13(12):1513-1523.
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