INVESTIGADORES
DEL GROSSO Mariela Fernanda
artículos
Título:
Atomistic modeling of Ag, Au, and Pt nanoframes
Autor/es:
S. FIORESSI; D. BACELO; G. BOZZOLO; H.O. MOSCA; M. F. DEL GROSSO
Revista:
COMPUTATIONAL MATERIALS SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2015 vol. 98 p. 142 - 148
ISSN:
0927-0256
Resumen:
Cubic monoatomic nanoframes of Ag, Au, and Pt were modeled in terms of their evolution with temperature. Using an approximate quantum method for the energetics, Monte Carlo atomistic simulations were performed to determine the critical temperatures at which the nanoframe evolves from its original shape to either a cluster of nanoparticles after all sides of the frame are broken, or to a large cluster after collapsing onto its own internal void. The mechanisms by which these two behaviors take place are discussed within the framework of a simple rule which determines the relationship between the structural factors (side and width) that characterize the transition from one to the other.
