Jump to main content
Jump to site search

Issue 41, 2015
Previous Article Next Article

Si78 double cage structure and special optical properties

Author affiliations

Abstract

We performed first-principles calculations to study the structural stability of Si78 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.

Graphical abstract: Si78 double cage structure and special optical properties

Back to tab navigation

Supplementary files

Publication details

The article was received on 03 Jul 2015, accepted on 23 Sep 2015 and first published on 05 Oct 2015


Article type: Paper
DOI: 10.1039/C5CP03856A
Citation: Phys. Chem. Chem. Phys., 2015,17, 27734-27741
  •   Request permissions

    Si78 double cage structure and special optical properties

    L. Zhao, W. Lu, W. Su, W. Qin, C. Z. Wang and K. M. Ho, Phys. Chem. Chem. Phys., 2015, 17, 27734
    DOI: 10.1039/C5CP03856A

Search articles by author

Spotlight

Advertisements