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- Title
First Principle Investigation of (Bi<sub>2</sub>O<sub>3</sub>)<sub> n</sub> Clusters With n = 6 − 9.
- Authors
Geudtner, Gerald; Calaminici, Patrizia; Köster, Andreas M.
- Abstract
Ground state and low lying isomer structures of (Bi2O3) n clusters with n = 6 − 9 were determined by first-principle calculations. These calculations were performed with the LCGTO-ADFT method as implemented in the deMon2k program. Initial structures from Born-Oppenheimer molecular dynamics trajectories were selected as starting points for local geometry optimizations. The optimized structures where identified as minimum structures by frequency analysis. Furthermore, the structural relation between the clusters is presented. This work shows for the (Bi2O3)8 cluster a higher stability then for the other clusters.
- Subjects
BISMUTH compounds; MOLECULAR structure of isomers; NANOPARTICLES
- Publication
Zeitschrift für Physikalische Chemie, 2016, Vol 230, Issue 5-7, p991
- ISSN
0942-9352
- Publication type
Article
- DOI
10.1515/zpch-2015-0707