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Electronic and structural properties of C-36 molecule
Yu, XQ; Wu, CJ; Wang, CL; Su, ZB; Yu, XQ , China Ctr Adv Sci & Technol, World Lab, POB 8730, Beijing 100080, Peoples R China.
1999
发表期刊INTERNATIONAL JOURNAL OF MODERN PHYSICS B
ISSN0217-9792
卷号13期号:12页码:1513-1523
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.
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
学科领域Physics
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收录类别SCI
WOS记录号WOS:000081429200005
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.itp.ac.cn/handle/311006/13150
专题理论物理所1978-2010年知识产出
通讯作者Yu, XQ , China Ctr Adv Sci & Technol, World Lab, POB 8730, Beijing 100080, Peoples R China.
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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.
APA Yu, XQ,Wu, CJ,Wang, CL,Su, ZB,&Yu, XQ , China Ctr Adv Sci & Technol, World Lab, POB 8730, Beijing 100080, Peoples R China..(1999).Electronic and structural properties of C-36 molecule.INTERNATIONAL JOURNAL OF MODERN PHYSICS B,13(12),1513-1523.
MLA Yu, XQ,et al."Electronic and structural properties of C-36 molecule".INTERNATIONAL JOURNAL OF MODERN PHYSICS B 13.12(1999):1513-1523.
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