First-principles calculations of the vibrational spectra of one-dimensional C60 polymers

被引：16
|
作者：
Beu, Titus A. [1 ]
Onoe, Jun
机构：
[1] Univ Babes Bolyai, Fac Phys, R-3400 Cluj Napoca, Romania
[2] Tokyo Inst Technol, Nucl Reactors Res Lab, Tokyo 1528550, Japan
来源：
PHYSICAL REVIEW B | 2006年 / 74卷 / 19期
关键词：
D O I：
10.1103/PhysRevB.74.195426
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The vibrational properties of several C-60 dimers belonging to the Stone-Wales rearrangement sequence [described by E. Osawa and K. Honda, Full. Sci. Technol. 4, 939 (1996)], along with a trimer and a tetramer isomer are investigated by tight-binding and density functional calculations. The IR absorption bands found by Onoe, Nakayama, Aono and Hara [Appl. Phys. Lett. 82, 595 (2003)] in the spectra of electron-beam irradiated C-60 films are explained and attributed mainly to surface vibrations located in the waist region of the considered polymers. The features of the Raman spectra are also discussed and related to experimental spectra of photopolymerized C-60.
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页数：6
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