Revisiting the potential-energy surface of CnBe3n+2H2n+22+ (n = 2–4) clusters: are planar pentacoordinate carbon structures the global minima?

Inostroza, Diego; Vásquez-Espinal, Alejandro; Leyva-Parra, Luis; García-Argote, Williams; Cerón, María Luisa; Yañez, Osvaldo; Tiznado, William

Revisiting the potential-energy surface of CnBe3n+2H2n+22+ (n = 2–4) clusters: are planar pentacoordinate carbon structures the global minima?

dc.contributor.author	Inostroza, Diego
dc.contributor.author	Vásquez-Espinal, Alejandro
dc.contributor.author	Leyva-Parra, Luis
dc.contributor.author	García-Argote, Williams
dc.contributor.author	Cerón, María Luisa
dc.contributor.author	Yañez, Osvaldo
dc.contributor.author	Tiznado, William
dc.date.accessioned	2024-11-27T13:41:47Z
dc.date.available	2024-11-27T13:41:47Z
dc.date.issued	2023-07-07
dc.description.abstract	Using various exploration strategies, in this study, we investigated the potential energy surfaces (PES) of CBe5H5+ and CnBe3n+2H2n+22+ (n = 2-4) clusters. Previous studies proposed that the planar pentacoordinate carbons (ppCs) were the global minima of these clusters. However, our study identified new putative global minima and competitive isomers, refuting some previous assignments. We employed several methods, including evolutive-inspired stochastic approaches guided by "chemical criteria", and ab initio molecular dynamics simulations at elevated temperatures. Our results showed that the size of the scanned population significantly affected the evolutive method and that constrained or guided procedures showed an advantage in identifying better minima for larger systems. This study demonstrated that using multiple complementary strategies can result in a wider variety of minima in a given energy range. Our findings provide valuable insights into exploring the potential energy surfaces of clusters, mainly medium-sized clusters, which could be the connections between small clusters and nanomaterials.
dc.identifier.citation	Physical Chemistry Chemical Physics, N°30 (2023) p. 1-6.
dc.identifier.doi	https://doi.org/10.1039/D3CP02056H
dc.identifier.issn	1463-9084
dc.identifier.orcid	https://orcid.org/0000-0001-8662-8189
dc.identifier.uri	http://hdl.handle.net/20.500.12254/3927
dc.language.iso	en
dc.publisher	Royal Society of Chemistry
dc.rights	Atribución-NoComercial-CompartirIgual 3.0 Chile (CC BY-NC-SA 3.0 CL)
dc.rights.uri	http://creativecommons.org/licenses/by-nc-sa/3.0/cl/
dc.subject	Potential energy surfaces of clusters
dc.subject	Mainly mediumsized clusters
dc.subject	Between small clusters
dc.title	Revisiting the potential-energy surface of CnBe3n+2H2n+22+ (n = 2–4) clusters: are planar pentacoordinate carbon structures the global minima?
dc.type	Article