The global structure optimization using the DFT-calibrated empirical potentials followed by the geometry optimization at the DFT level (BPW91/LANL2DZ) has been carried out in order to locate the low-lying isomers of Au_n clusters (n = 2–20) modeling the sub-nanoparticles of the photocatalytic composite materials. The total energies, thermodynamic parameters and electronic properties of the located global and low-lying structures of various multiplicities are estimated, and their dependence on the nuclearity and cluster morphology are discussed. For the low-lying isomers, the electronic excitations spectra were calculated at the CAM-B3LYP/LANL2DZ level, and the electronic density redistribution during the excitations were analyzed. This analysis demonstrates that the planar clusters have the highest absorption ability and, at the same time, are the favorable structures for the intermolecular charge redistribution.

为了定位Au _n团簇的低位异构体（n = 2-20）对光催化复合材料的亚纳米颗粒进行建模。估算了各种多重性所在的全局和低洼结构的总能量，热力学参数和电子性质，并讨论了它们对核性和团簇形态的依赖性。对于低洼的异构体，在CAM-B3LYP / LANL2DZ能级计算电子激发光谱，并分析激发期间的电子密度重新分布。该分析表明，平面簇具有最高的吸收能力，并且同时是分子间电荷再分布的有利结构。