Structure and stability of M6N8 clusters (M = Si, Ge, Sn, Ti)

Elena I. Davydova, Alexey Y. Timoshkin, Gernot Frenking

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3 Scopus citations

Abstract

The structures and stabilities of the M6N8 clusters (M = Si, Ge, Sn, Ti) have been theoretically studied at DFT and ab initio levels of theory. Two new isomers have been considered: cage-like molecules and propeller-like molecules. It is shown that only for M = Si are both isomers true minima on the potential energy surface. The thermodynamics of the dissociation process 1/6M6N81/ 3M3N4 is discussed. For each M 3N4 molecule, four structures with different multiplicity are considered. The thermodynamic analysis shows that independently of the multiplicity of M3N4 nitrides all M6N 8 clusters are stable in the gas phase in a wide temperature range and could be potential intermediates in chemical vapor deposition of the nitride materials.

Original languageEnglish
Pages (from-to)6408-6412
Number of pages5
JournalJournal of Physical Chemistry A
Volume114
Issue number22
DOIs
StatePublished - 10 Jun 2010
Externally publishedYes

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