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Si-78 double cage structure and special optical properties

TitleSi-78 double cage structure and special optical properties
Publication TypeJournal Article
Year of Publication2015
AuthorsZhao, LZ, Lu, WC, Su, WS, Qin, W, Wang, CZ, Ho, KM
JournalPhysical Chemistry Chemical Physics
Volume17
Pagination27734-27741
Date Published11
Type of ArticleArticle
ISBN Number1463-9076
Accession NumberWOS:000363193800054
Keywords1st-principles, electronic-properties, field, light-emission, nanocrystals, nanostructures, oxide, quantum dots, si-n, sized silicon clusters
Abstract

We performed first-principles calculations to study the structural stability of Si-78 clusters with or without hydrogen passivation. The calculations reveal that an endohedral double cage isomer is more stable than the diamond-like structure, whereas the opposite is found for the hydrogen passivated isomers. In particular, the hydrogenated double cage and diamond-like structure may display blue shifts to the visible and UV regions, respectively. The IR vibration spectra, ionization potential (IP) and electronic density-of-states of the clusters were calculated and discussed.

DOI10.1039/c5cp03856a
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Exploratory Theory