Global minimum search via annealing: Nanoscale gold clusters
Data
2015-02-16
Autores
Chaban, Vitaly V. 
Tipo
Artigo
Título da Revista
ISSN da Revista
Título de Volume
Resumo
Global minimum potential energy state can be very challenging to locate in a relatively large atomistic system. Our present work investigates this problem using an example of gold nanoclusters, Au-10, Au-20, Au-30, Au-50. Nanoscale gold particles (NGPs) contribute heavily in life sciences through their applications in diagnostics and therapeutics. NGPs feature manifold atomistic configurations depending on the conditions of synthesis. We apply annealing molecular dynamics (AMD) as an alternative and supplement to the well-established eigenfollowing (EF) geometry optimization. We conclude that the combination of AMD and EF systematically works more efficiently than EF alone. (c) 2015 Elsevier B.V. All rights reserved.
Descrição
Citação
Chemical Physics Letters. Amsterdam: Elsevier B.V., v. 622, p. 75-79, 2015.