Citation: Xi Hua CHEN, Ke Chen WU, Jaap G. SNIJDERS, Chen Sheng LIN. Nonlinear Optical Properties of Tri-nuclear Transition Metal Clusters M-μ-S)s-M'(M=Mo,W;M'=Cu,Ag,Au)[J]. Chinese Chemical Letters, ;2002, 13(9): 893-896. shu

Nonlinear Optical Properties of Tri-nuclear Transition Metal Clusters M-μ-S)s-M'(M=Mo,W;M'=Cu,Ag,Au)

1.
Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, State Key Laboratory of Structural Chemistry, Fuzhou, Fujian 350002;
2.
Theoretical Chemistry Group, Materials Science Center, Rijksunivcrsitet Groningen, AG4797 Groningen, The Netherlands

Received Date: 3 December 2001

Fund Project: The work is supported by the National Natural Science Foundation of China (NSFC, 69978021 and 20173064) and FPNSFC (E9910030).

The static polarizabilities and the second-order hyperpolarizabilities of a series of tri-nuclear metal cluster models MS₄(M'PPh₃)₂(M'PPh₃) (M=Mo,W;M'=Cu, Ag, Au) have been calculated within the first-principle theoretical framework. The model clusters have two fragments of rhombic units and it is the charge transfer from one of these moieties to the other that is responsible for nonlinear optical property. This kind of electronic delocalization, differentiated from that of planar π-system, is very interesting and is worthy for further investigation.
- Transition metal cluster,
- nonlinear optical property,
- finite-field approach,
- density functional theory method
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