First Principle Investigation of (Bi2O3)(n) Clusters With n=6-9

作者：Geudtner Gerald^*; Calaminici Patrizia; Koster Andreas M

来源：Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics, 2016, 230(5-7): 991-1003.

DOI：10.1515/zpch-2015-0707

• Bi2O3
• Cluster
• Nano Particles
• Growing Pattern

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-ADPT 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.

• 出版日期2016-5