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

Autor:	Andreas M. Köster, Gerald Geudtner, Patrizia Calaminici
Rok vydání:	2016
Předmět:	Materials science Cluster (physics) Nanoparticle First principle 02 engineering and technology Physical and Theoretical Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology 0210 nano-technology 01 natural sciences Molecular physics 0104 chemical sciences
Zdroj:	Zeitschrift für Physikalische Chemie. 230:991-1003
ISSN:	2196-7156 0942-9352
DOI:	10.1515/zpch-2015-0707
Popis:	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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::38a84f42fb05d16655effda4c1155802 https://doi.org/10.1515/zpch-2015-0707 Zobrazit plný text záznamu