Structure and properties of ZnS nanoclusters.
Earlier studies have shown that the most stable structures for (ZnS)n clusters with n = 10-47 are hollow polyhedral clusters ("bubbles"). We report a detailed study of larger clusters, where n = 50, 60, 70, and 80, for which onionlike or "double bubble" structures are predicted. We report calculations of the vibrational spectra and the electronic structure of bubble and double bubble clusters, which may assist in their experimental identification.
Hamad
Said
S
Davy Faraday Research Laboratory, The Royal Institution of Great Britain, 21 Albemarle Street, London W1S 4BS, United Kingdom. said@ri.ac.uk
Catlow
C Richard A
CR
Spanó
Eleonora
E
Matxain
Jon M
JM
Ugalde
Jesus M
JM