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Citation: LI Xiao-Dong. Optical Properties of C₅₀ Fullerene and Its Two Dimers C₁₀₀ and C₁₀₁[J]. Acta Physico-Chimica Sinica, ;2007, 23(11): 1792-1796. doi: 10.3866/PKU.WHXB20071126 shu

Optical Properties of C₅₀ Fullerene and Its Two Dimers C₁₀₀ and C₁₀₁

LI Xiao-Dong

1.
College of Chemistry and Environment Science, Nanjing Normal University, Nanjing 210097, P. R. China

Received Date: 7 May 2007
Available Online: 3 September 2007

Configurations of C50 fullerene and its two dimers C100 and C101 were optimized at B3LYP/6-31G* level. On the basis of the optimized geometrical structures, their excited states, electronic absorption spectra and third-order nonlinear optical polarizabilities in different optical processes were investigated at TDB3LYP/3-21G* level coupled with sum-over-states method. The results obtained from the electronic absorption spectra showed that the largest wavelength absorption peaks of C50 fullerene dimers had a remarkable red shift compared with that of C50 fullerene, and their third-order nonlinear optical polarizabilities increased after the dimerization. Especially, [5,5]-[5,5] dumbbell-like C50 fullerene dimer C101 had a larger third-order nonlinear optical polarizability than [2+2]-closed C50 fullerene dimer C100.
- C50 fullerene; Dimer; Absorption spectrum; Third-order nonlinear optical polarizability
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Optical Properties of C50 Fullerene and Its Two Dimers C100 and C101

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通讯作者: 陈斌, bchen63@163.com

Optical Properties of C₅₀ Fullerene and Its Two Dimers C₁₀₀ and C₁₀₁