Optical properties of Si220 nanoclusters from time-dependent density functional theory calculations
writer：Wenhua Yang, Wencai Lu, Xuyan Xue, Qingjun Zang, C. Z. Wang
keywords：Si220 nanocluster, Optical property, Time-dependent density functional theory(TD-DFT)
source：期刊
specific source：Chem. Res. Chin. Univ.
Issue time：2016年
The optical properties of bare and hydrogen passivated Si220 nanoclusters(NCs) in four typical motifs(i.e., bulk-like, onion-like, bucky-diamond and icosahedral motifs) were studied via time-dependent density functional theory(TD-DFT) calculations. The calculation results show that there is a significant blue shift in the optical absorption spectra when the Si NCs are passivated with hydrogen. A strong absorption peak in the visible light region appears for the hydrogenated bulk-like, onion-like and bucky-diamond Si NCs.