Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystal
Theoretical study of polarons and self-trapped excited states in one-dimensional C60 crystal
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DOI：
10.1016/j.commatsci.2005.01.014
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发表时间：
2006-05-01
影响因子：
3.3
通讯作者：
Kudoh, J
中科院分区：
文献类型：
--
作者：
Belosludov, VR;Inerbaev, TM;Kudoh, J
研究了电子关联、π电子共轭对 C-60 固体中极化子和激子形成的作用。为了描述极化子和激子，我们使用广义的 Su-Shrieffer-Heeger (SSH) 模型来描述分子间和分子内的自由度，包括哈伯德型现场相互作用。结果表明，在具有一个额外电子（空穴）的线性链的情况下，对于弱π共轭，会产生极化子。当电子从上价带的最高占据态激发到下导带的最低未占据态时，在小共轭参数下，在超晶胞的中心C-60分子上形成弗兰克尔激子。在电子从上价带中的最高占据态激发到下导带中的第三最低未占据态的情况下，观察到电荷转移激子的形成。 (c) 2005 Elsevier B.V. 保留所有权利。
The role of electron correlation, conjugation of pi-electrons on formation of polarons and excitons in C-60 solids has been investigated. For description of the polaron and exciton we use it generalized Su-Shrieffer-Heeger (SSH) model for the intermolecular and intramolecular degrees of freedom including a Hubbard-type on-site interaction. It is shown that in the case of a linear chain with one extra electron (hole), for weak pi-conjugation a polaron is generated. In the case of the electron excitation from the highest occupied state in the upper valence band to the lowest unoccupied state in the lower conductance band, it Frenkel exciton is formed oil the central C-60 molecule in the supercell at small conjugation parameter. The formation of the charge-transfer exciton is observed in the case of the electron excitation from the highest occupied state in the upper valence band to the third lowest unoccupied state ill the lower conduction band. (c) 2005 Elsevier B.V. All rights reserved.