摘要
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 spectra of nanometer-sized silver clusters Agn(n=2 to 15) have been determined in the framework of self-consistent-field local density theory SCC-DV-Xα. The results show that there is a quantum size effect in Agn clusters which can be observed as a red shift in the absorption threshould and semiconductor-conductor transition with increasing n. Based on the highst occupied molecular orbital energy we studied the microscopical mechanism of the transition from low efficiency to high efficiency and the ion step prior to electron step in latent image growth. The results also show that there is an electron defect on the surface silver atoms of Agn clusters which is favourable for the latent image particles to adsorb developer anion in development.
基金
国家自然科学基金资助项目
