Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?
computational chemistry
density functional theory
emergent properties
high-pressure chemistry
molecular crystals
Journal
Chemphyschem : a European journal of chemical physics and physical chemistry
ISSN: 1439-7641
Titre abrégé: Chemphyschem
Pays: Germany
ID NLM: 100954211
Informations de publication
Date de publication:
05 12 2022
05 12 2022
Historique:
revised:
09
08
2022
received:
17
06
2022
pubmed:
11
8
2022
medline:
4
1
2023
entrez:
10
8
2022
Statut:
ppublish
Résumé
When calculating structural or spectroscopic properties of molecular crystals, the question arises whether it is sufficient to simulate only a single molecule or a small molecular cluster or whether the simulation of the entire crystal is indispensable. In this work we juxtapose calculations on the high-pressure structural properties of the (periodic) HCN crystal and chains of HCN molecules of finite length. We find that, in most cases, the behavior of the crystal can be reproduced by computational methods simulating only around 15 molecules. The pressure-induced lengthening of the C-H bond in HCN found in calculations on both the periodic and finite material are explained in terms of orbital interaction. Our results pave the way for a more thorough understanding of high-pressure structural properties of materials and give incentives for the design of materials that expand under pressure. In addition, they shed light on the complementarity between calculations on periodic materials and systems of finite size.
Identifiants
pubmed: 35946306
doi: 10.1002/cphc.202200414
pmc: PMC10087120
doi:
Substances chimiques
Hydrogen Cyanide
2WTB3V159F
Types de publication
Journal Article
Research Support, Non-U.S. Gov't
Langues
eng
Sous-ensembles de citation
IM
Pagination
e202200414Subventions
Organisme : Deutsche Forschungsgemeinschaft
ID : STA 1526/3-1
Organisme : Deutsche Forschungsgemeinschaft
ID : 441071849
Informations de copyright
© 2022 The Authors. ChemPhysChem published by Wiley-VCH GmbH.
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