Prediction of unexpected B _n P _n structures: promising materials for non-linear optical devices and photocatalytic activities.

ABSTRACT: In the present work, a modern method of crystal structure prediction, namely USPEX conjugated with density functional theory (DFT) calculations, was used to predict the new stable structures of B _n P _n (n = 12, 24) clusters. Since B₁₂N₁₂ and B₂₄N₂₄ fullerenes have been synthesized experimentally, it motivated us to explore the structural prediction of B₁₂P₁₂ and B₂₄P₂₄ clusters. All new structures were predicted to be energetically favorable with negative binding energy in the range from -4.7 to -4.8 eV per atom, suggesting good experimental feasibility for the synthesis of these structures. Our search for the most stable structure of B _n P

SUBMITTER: Mahdavifar Z 

PROVIDER: S-EPMC9417267 | biostudies-literature | 2021 May

REPOSITORIES: biostudies-literature