GENERATION OF INITIAL CONFIGURATIONS OF METAL NANOCLUSTER ISOMERS: ALGORITHMS AND THEIR APPROBATION

Autor:	V.V. Puitov, I.V. Talyzin, S.A. Vasilyev, V.M. Samsonov
Jazyk:	ruština
Rok vydání:	2020
Předmět:	nanoparticles icosahedrons decahedrons cuboctahedrons generation algorithms gold nanoclusters molecular dynamics thermally induced structural transformations Physical and theoretical chemistry QD450-801
Zdroj:	Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, Iss 12, Pp 474-485 (2020)
Druh dokumentu:	article
ISSN:	2226-4442 2658-4360
DOI:	10.26456/pcascnn/2020.12.474
Popis:	Algorithms for generating the initial configurations of icosahedral, decahedral and cuboctahedral nanoclusters have been developed and verified. Algorithms and corresponding computer programs have been approbated on the gold nanocluster isomers. Molecular dynamics was also employed to study the regularities of the thermally induced structural transformations in gold nanoparticles with the initial cuboctahedral configuration. It was found that the melting of cuboctahedra is preceded by their transition into icosahedral isomers.
Databáze:	Directory of Open Access Journals
Externí odkaz:	https://doaj.org/article/8c4e1ed8600f43779f5c8ad943ca8606 Zobrazit plný text záznamu View record in DOAJ