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首页> 外文会议>International Conference on Mechatronics and Industrial Informatics >Research optical characteristics of H_2S molecule adsorption on Ag_n (n=2, 4, 6) clusters
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Research optical characteristics of H_2S molecule adsorption on Ag_n (n=2, 4, 6) clusters

机译：AG_N（n = 2,4,6）簇对H_2S分子吸附的研究光学特性

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摘要

Density-functional theory has been used to calculate the energetically global-minimum geometries and electronic states of Ag_nH_2S (n=2, 4, 6) clusters. The lowest-energy structures of Ag_2, Ag_4, Ag_6, Ag_2H_2S, Ag_4H_2S and Ag_6H_2S clusters were obtained, respectively. The calculation results show that the lowest-energy structures of Ag_2, Ag_4 and Ag_6 clusters are planar geometries. The binding energies of Ag_n(n=2, 4, 6) clusters are gradually increasing in our calculations. Compare the infrared spectrum peaks of Ag_4 cluster with that of Ag_6 cluster, which show that the peaks shift to shortwave. After adsorption, we found that the peaks shift to shortwave by comparison.
机译：密度功能理论已被用于计算EAG_NH_2S（n = 2,4,6）集群的能量上全球最小几何形状和电子状态。分别获得AG_2，AG_4，AG_6，AG_2H_2S，AG_4H_2S和AG_6H_2S集群的最低能量结构。计算结果表明，AG_2，AG_4和AG_6集群的最低能量结构是平面几何形状。在我们的计算中，AG_N（n = 2,4,6）簇的结合能量逐渐增加。将AG_4集群的红外频谱峰与AG_6集群进行比较，显示峰值转移到短波。吸附后，我们发现峰值通过比较转移到短波。

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