On the structural stability of mono- and binary metallic nanocages

This work is devoted to the problem of thermal stability of mono- and binary metal nanocages consisting of gold and silver atoms. The number of atoms in the studied nanocages was 1744, 2150, 2470 and 3370 atoms. The characteristic size (outer diameter) of nanocages is from 4,4 to 5,1 nm. Interatomic...

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Main Authors: D.N. Sokolov, O.V. Polev, V.S. Myasnichenko, K.G. Savina, N.Yu. Sdobnyakov
Format: Article
Language:Russian
Published: Tver State University 2023-12-01
Series:Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
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Online Access:https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-602/?lang=en
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author D.N. Sokolov
O.V. Polev
V.S. Myasnichenko
K.G. Savina
N.Yu. Sdobnyakov
author_facet D.N. Sokolov
O.V. Polev
V.S. Myasnichenko
K.G. Savina
N.Yu. Sdobnyakov
author_sort D.N. Sokolov
collection DOAJ
description This work is devoted to the problem of thermal stability of mono- and binary metal nanocages consisting of gold and silver atoms. The number of atoms in the studied nanocages was 1744, 2150, 2470 and 3370 atoms. The characteristic size (outer diameter) of nanocages is from 4,4 to 5,1 nm. Interatomic interaction was described by the tight-binding potential. Analysis of the caloric dependences of the specific potential part of the internal energy made it possible to identify the temperature regions of «healing» of cavities (pores) on the faces and in the internal regions (cores) of nanocages. An example of the structural collapse of a nanocage is described in detail, as a result of which crystalline and quasicrystalline phases are identified in the nanoparticle core for a temperature corresponding to melting for the chosen size. Segregation in a binary Au-Ag nanocage before and after its collapse was also studied.
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spelling doaj.art-a6e7cfdcba79401fa610565e17af2e942023-12-03T12:41:58ZrusTver State UniversityФизико-химические аспекты изучения кластеров, наноструктур и наноматериалов2226-44422658-43602023-12-011560261310.26456/pcascnn/2023.15.602On the structural stability of mono- and binary metallic nanocagesD.N. Sokolov0O.V. Polev1V.S. Myasnichenko2K.G. Savina3N.Yu. Sdobnyakov4Tver State University, Tver, RussiaTver State University, Tver, RussiaTver State University, Tver, RussiaTver State University, Tver, RussiaTver State University, Tver, RussiaThis work is devoted to the problem of thermal stability of mono- and binary metal nanocages consisting of gold and silver atoms. The number of atoms in the studied nanocages was 1744, 2150, 2470 and 3370 atoms. The characteristic size (outer diameter) of nanocages is from 4,4 to 5,1 nm. Interatomic interaction was described by the tight-binding potential. Analysis of the caloric dependences of the specific potential part of the internal energy made it possible to identify the temperature regions of «healing» of cavities (pores) on the faces and in the internal regions (cores) of nanocages. An example of the structural collapse of a nanocage is described in detail, as a result of which crystalline and quasicrystalline phases are identified in the nanoparticle core for a temperature corresponding to melting for the chosen size. Segregation in a binary Au-Ag nanocage before and after its collapse was also studied.https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-602/?lang=enatomistic simulationtight binding potentialmetallic nanocagesporеsthermal effectsstability/instabilitystructure formation
spellingShingle D.N. Sokolov
O.V. Polev
V.S. Myasnichenko
K.G. Savina
N.Yu. Sdobnyakov
On the structural stability of mono- and binary metallic nanocages
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов
atomistic simulation
tight binding potential
metallic nanocages
porеs
thermal effects
stability/instability
structure formation
title On the structural stability of mono- and binary metallic nanocages
title_full On the structural stability of mono- and binary metallic nanocages
title_fullStr On the structural stability of mono- and binary metallic nanocages
title_full_unstemmed On the structural stability of mono- and binary metallic nanocages
title_short On the structural stability of mono- and binary metallic nanocages
title_sort on the structural stability of mono and binary metallic nanocages
topic atomistic simulation
tight binding potential
metallic nanocages
porеs
thermal effects
stability/instability
structure formation
url https://physchemaspects.ru/2023/doi-10-26456-pcascnn-2023-15-602/?lang=en
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