0000000000628199
AUTHOR
Yoshiyuki Kawazoe
Insertion of Be Atoms inC60Fullerene Cages:Be@C60
Radioactive endohedral {sup 7}Be@C{sub 60} can be detected using radiochemical and radiochromatographic techniques in the final solvent. Such a {sup 7}Be atom can penetrate into the C{sub 60} cage to produce {sup 7}Be@C{sub 60} by a recoil process of the nuclear reactions. An {ital ab} {ital initio} molecular dynamics simulation was carried out to demonstrate that a direct insertion process is really possible. Both the experimental and the theoretical results were consistent with each other. {copyright} {ital 1996 The American Physical Society.}
First principles modeling of Ag adsorption on the LaMnO3 (001) surfaces
Abstract Doping of oxide surfaces with Ag atoms could improve their catalytic properties, e.g. for solid oxide fuel cell and oxygen permeation membrane applications. We present results of the ab initio calculations of Ag adsorption on the LaMnO 3 (LMO) (001) surfaces. The energetically most favorable adsorption sites for low coverage of Ag atoms and monolayer on both MnO 2 - and LaO-terminations have been determined. The electron charge transfer between Ag and substrate and interatomic distances have been analyzed. The Ag atom migration along the MnO 2 surface is ~ 0.5 eV which could lead to a fast clustering of adsorbates at moderate temperatures whereas the adhesion energy of silver monol…