Prediction of unexpected B_nP_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_nP_n (<italic>n</italic> = 12, 24) clusters.

Identifiers

DOI

10.1039/d0na01040e

Citations and references