论文部分内容阅读
使用SCC-DV-Xα方法计算了纳米银团簇Ag_n(n=2-15)的电子结构和光学性质.计算结果表明Ag_n表现出明显的量子尺寸效应,随着n的增大,吸收边红移.电子结构由半导体向导体过渡.从它们的最高占满轨道能量讨论了潜影形成过程中由低效阶段向高效阶段转变以及离子步骤先于电子步骤的微观机理.计算结果还显示银团簇表面银原子出现电子亏损,在显影的表面电荷模型中,这有利于潜影对显影阴离子的吸附而显影.
The electronic structures and optical properties of Ag_n (n = 2-15) nanoclusters were calculated using the SCC-DV-Xα method. The calculated results show that Ag_n exhibits obvious quantum size effects. As n increases, .The electronic structures transition from semiconductors to conductors.The microscopic mechanism of transition from low efficiency stage to high efficiency stage and ionic steps prior to electronic steps in latent image formation is discussed from their highest occupied orbital energies.The results also show that the surface of silver clusters Silver atoms appear electron loss, in the development of the surface charge model, which is conducive to the latent image on the development of anionic adsorption and development.