First principles based modeling of the adsorption of atoms of element 120 on a gold surface.
Phys Chem Chem Phys
; 16(6): 2268-70, 2014 Feb 14.
Article
em En
| MEDLINE
| ID: mdl-24382578
ABSTRACT
Interactions of single atoms of element 120 (E120) and its lighter homologs (Ba and Ra) with the stable gold (111) surface simulated by clusters are studied using relativistic density functional theory and accurate two-component shape-consistent small-core pseudopotentials. The predicted E120 adsorption energy on gold (ca. 250 kJ mol(-1)) is significantly larger than the previously reported value. The trends in interactions of heavy group 2 elements with gold are discussed on the basis of electronic structure calculations and estimates by the semiempirical macroscopic Eichler-Miedema model.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
Phys Chem Chem Phys
Assunto da revista:
BIOFISICA
/
QUIMICA
Ano de publicação:
2014
Tipo de documento:
Article
País de afiliação:
Federação Russa