IFISUR   23398
INSTITUTO DE FISICA DEL SUR
Unidad Ejecutora - UE
artículos
Título:
DFT study of the formation of Cd-Ag surface alloys on Ag surfaces
Autor/es:
SILVANA G. GARCÍA; RUBÉN E. AMBRUSI; MARÍA E. PRONSATO
Revista:
COMPUTATIONAL MATERIALS SCIENCE
Editorial:
ELSEVIER SCIENCE BV
Referencias:
Lugar: Amsterdam; Año: 2016 vol. 118 p. 316 - 324
ISSN:
0927-0256
Resumen:
We investigate the feasibility of forming a surface alloy between Ag and Cd on Ag surfaces, employing Density Functional Theory calculations. Six layers slabs are used to model surface alloy systems. Adsorption energies for Cd atoms and a monolayer on Ag(111) and Ag(100) surfaces are calculated, and compared with surface alloy formation energies, verifying the energetic preference of Ag and Cd to stay in alloyed form on the surface, as found in different electrochemical experiences for this system.This means that there is an electronic effect which favors this type of phenomenon. An analysis of the charge densities and projected densities of states for the different structures proposed, is also performed