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 1/6M6N8 →1/ 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 language | English |
---|---|
Pages (from-to) | 6408-6412 |
Number of pages | 5 |
Journal | Journal of Physical Chemistry A |
Volume | 114 |
Issue number | 22 |
DOIs | |
State | Published - 10 Jun 2010 |
Externally published | Yes |