Ab-initio molecular dynamics studies of magnesium-doped sodium clusters
1992
Abstract
Structural, electronic, and vibrational properties of NanMg clusters (n = 6-9, 18) have been detd. using the Car-Parrinello method. We find that in the energetically preferred structures the magnesium impurity is never located at the center of the cluster. The validity of spherical jellium models and the effects of temp. are discussed. [on SciFinder (R)]
Details
Title
Ab-initio molecular dynamics studies of magnesium-doped sodium clusters
Author(s)
Roethlisberger, Ursula ; Andreoni, Wanda
Published in
International Journal of Modern Physics B
Volume
6
Issue
23-24
Pages
3675-9
Date
1992
Laboratories
LCBC
Record Appears in
Scientific production and competences > SB - School of Basic Sciences > ISIC - Institute of Chemical Sciences and Engineering > LCBC - Laboratory of Computational Chemistry and Biochemistry
Peer-reviewed publications
Work produced at EPFL
Journal Articles
Published
Peer-reviewed publications
Work produced at EPFL
Journal Articles
Published
Record creation date
2006-02-27