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.
This study was performed in the framework of the BisNano project funded by European Union FP7-NMP EU-Mexico programme under grant agreement n○ 263878 and co-funded by CONACYT n○ 125141. Financial support from the CONACYT project 130726 and 179409 as well as from the ICyTDF project PICC010-47 is acknowledged.
©2016 Walter de Gruyter Berlin/Boston