https://doi.org/10.1140/epjd/e2006-00190-3
Stability of Ga6N6 clusters in a nitrogen environment
Hefei National Laboratory for Physical Sciences at Microscale and Department of Physics, University of Science and Technology of China, Hefei, Anhui, 230026, P.R. China
Corresponding author: a bcpan@ustc.edu.cn
Received:
7
April
2006
Revised:
17
June
2006
Published online:
18
August
2006
The interaction of the ground state structure of Ga6N6 cluster with nitrogen is studied using an ab initio molecular orbital method. We find that the ground state isomer preferably reacts with extra nitrogen atoms nearby, transforming into other sized clusters such as Ga6N7 or Ga6N5. We conclude, therefore, that Ga6N6 would not be likely to survive in an atomic nitrogen environment. In addition, such structural transformation can be understood by analyzing the strength variation of related bonds arising from the adsorption of a N atom.
PACS: 36.40.Qv – Stability and fragmentation of clusters / 36.40.Jn – Reactivity of clusters / 82.65.+r – Surface and interface chemistry; heterogeneous catalysis at surfaces
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006
