Lithiation of phosphorus at the nanoscale: a computational study of LinPm clusters

Systematic structure prediction of LinPm nanoclusters was performed for a wide range of compositions (0 ≤ n ≤ 10, 0 ≤ m ≤ 20) using the evolutionary global optimization algorithm USPEX coupled with density functional calculations. With increasing Li concentration, the number of P-P bonds in the clus...

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Bibliographic Details

Published in:	Nanoscale Vol. 16; no. 3; p. 1197
Main Authors:	Rybkovskiy, Dmitry V, Lepeshkin, Sergey V, Mikhailova, Anastasiia A, Baturin, Vladimir S, Oganov, Artem R
Format:	Journal Article
Language:	English
Published:	18.01.2024
ISSN:	2040-3372, 2040-3372
Online Access:	Get more information
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