Theoretical study on photophysical property of C60M(CO)5 (M=Cr, Mo and W)

• 来源期刊: 科学通报（英文版）
• 年，卷（期）: 2008,（21）
• 页码范围: 3281-3286
• 页数: 6页
• 语种: 英文
• DOI: 10.1007/s 11434-008-0465-4

摘要

Configurations of three η2 models of transition-metal [60]fullerene derivatives C60M(CO)5 (M=Cr, Mo and W) have been optimized at B3LYP/LanL2DZ level. On the basis of the optimized geometrical structures, their electronic spectra and the frequency dependence of third-order nonlinear optical polarizabilities γ in different optical processes of third-harmonic generation (THG), electric-field-induced sec-ond-harmonic generation (EFISHG) and degenerate four-wave mixing (DFWM) are calculated by using TDB3LYP model based on LanL2DZ level coupled with the SOS (sum-over-state) method. The obtained results show that their electronic spectra have a red shift compared with that of [60]fullerene and dif-ferent transition-metal functional groups added to C60 cage may result in different spectrum properties. For the three studied species, (η2-C60)Mo(CO)5 has the largest third-order nonlinear optical polarizabil-ity.