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Structural stability and electronic properties of CdS condensed clusters
, E. Deepika, P. Murugan
Published in
Volume: 116
Issue: 10
Pages: 5981 - 5985
First-principles calculations are carried out to understand the structural stability and electronic properties of 1-D condensed clusters and their fundamental building blocks, Cd nS n (n = 1-6) small clusters. By linear stacking of these stable isomers, the condensed clusters, (Cd nS n) m, where n = 1-4 and m = 1-9, are modeled. The structural stability of condensed clusters and their building blocks are obtained from the electronic density of states, and it infers that s-p hybridizations play a crucial role in stabilizing these clusters. Electronic properties of all condensed clusters, with m > 4, are interesting in photocatalytic applications as they have a lesser energy gap than that of bulk. Our calculations also show that the (Cd 3S 3) m clusters are energetically more stable as compared with other-sized condensed clusters, but such clusters can fragment into two smaller clusters by an application of an external temperature, on the order of 450 K. © 2012 American Chemical Society.
About the journal
JournalJournal of Physical Chemistry C