Predicting molecular crystals of polynitrogen (N6) structures with cage-like geometries using ab initio evolutionary algorithm

In this work, we employed Density Functional Theory calculations combined with search techniques based on evolutionary algorithms to predict and characterize crystalline structures composed of nitrogen (N6) cage-like molecules. We found stable molecular crystals and a rich phenomenology associated w...

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Bibliographic Details

Published in:	Chemical physics letters Vol. 844; p. 141262
Main Authors:	D. Freitas, W., C. Mazzoni, M.S., S. Matos, M.J., R. L. Galvão, B.
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 01.06.2024
Subjects:	DFT Evolutionary algorithms Polynitrogen DFT Polynitrogen Evolutionary algorithms 0000 1111
ISSN:	0009-2614
Online Access:	Get full text
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