This kind of molecular material has strong nonlinear optical properties, and its electronic structures and dipole moments are calculated by use of density functional theory on ab initio level.
该分子材料具有较强的非线性光学性质，其分子的电子结构和电偶极矩是在密度泛函理论水平上利用从头计算方法得到的。
The sulphur hydrogen functional group can be very strongly adsorbed on the gold surface, thus can be used as linking material in molecular device.
实验上已经发现硫氢官能团可以很强化学吸附于金表面上，从而可作为连接体用于纳米电子学中的分子器件。
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