Au20Si12: A hollow Catalan pentakis dodecahedron.
J Chem Phys
; 146(6): 064310, 2017 Feb 14.
Article
in En
| MEDLINE
| ID: mdl-28201878
ABSTRACT
A stable hollow Au20Si12 cage with Ih symmetry has been predicted using first-principles density functional theory. The stability of the cage-like Au20Si12 structure is verified by vibrational frequency analysis and molecular dynamics simulations. A relatively large highest occupied molecular orbital-lowest unoccupied molecular orbital gap of 1.057 eV is found. Electronic structure analysis shows that clearly p-d hybridizations between Si atoms and Au atoms are of great importance for the stability of Au20Si12 cage. The cage-like Au20Si12 structure may have potential applications in semiconductor industry and microelectronics.
Full text:
1
Database:
MEDLINE
Language:
En
Journal:
J Chem Phys
Year:
2017
Type:
Article
Affiliation country:
China