Ab initio study on thermal and chemical stabilities of silicon monoxide clusters

Shu Ping Huang, Rui Qin Zhang, Hai Sheng Li, Yu Jia

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

By performing density functional theoretical calculations, we evaluate the thermal and chemical stabilities of two isomer series of silicon monoxide clusters, namely, silicon segregated clusters and silicon cored clusters, which may act as precursors to silicon nanowire synthesis. The results show that the former favor dissociation at the growth temperature of the silicon nanowire, as revealed in dissociation path searches and molecular dynamic simulations, with reactivity with oxygen that is greater in the former than in the latter. We expect our results to provide some insight into the nucleation and growth mechanism of silicon nanostructures.

Original languageEnglish (US)
Pages (from-to)12736-12741
Number of pages6
JournalJournal of Physical Chemistry C
Volume113
Issue number29
DOIs
StatePublished - Jul 23 2009

Fingerprint

Dive into the research topics of 'Ab initio study on thermal and chemical stabilities of silicon monoxide clusters'. Together they form a unique fingerprint.

Cite this