Simulation and Design of Infrared Second-Order Nonlinear Optical Materials in Metal Cluster Compounds

In this minireview, we overview the recent advances and perspectives in the developments of the infrared second-order nonlinear optical materials. The traditional semiconductors are discussed first including the problems encountered such as the facility of large second-order nonlinearity but difficulty in practical materials for laser applications. We then focus our special interest on the area of the transition-metal polynuclear cluster compounds which is a great promising area for developing new-generation infrared second-order nonlinear optical materials and molecule-scaled photoelectronic devices. We present in detail the computational studies on the microscopic mechanism of second-order nonlinear optical response and the structure-property relationship insight of these metal cluster compounds.