Study of
(Al2O3)n(Ox)
clusters with n = 16 and x = 0, 1, 2 from first principles
calculations |
| |
Authors: | E M Fernández G Borstel J M Soler and L C Balbás |
| |
Institution: | (1) Dpto. de Física Teórica, Universidad de Valladolid, 47011 Valladolid, Spain;(2) Fachbereich Physik, Universität Osnabrück, 49069 Osnabrück, Germany;(3) Dpto. de Física de la Materia Condensada, C-III, Universidad Autónoma de Madrid, 28049 Madrid, Spain |
| |
Abstract: | The ionic and electronic structure of
(Al2O3)n(Ox)
clusters with n
16 and x
= 0,
1, 2 is studied by means of first principles density functional
calculations, norm-conserving pseudopotentials and a numerical
atomic basis set. The equilibrium geometries have been
determined by total energy minimization, starting with several
initial geometries for each cluster size. The trends obtained
for the atomic arrangements (structural isomers, coordination
numbers, disordered versus
ordered structures, etc.) and the electronic properties
(binding energies, Homo-Lumo gap and dipole moments) are
discussed. For most of the oxidized clusters studied here we
find that the Homo-Lumo gap and the magnitude of dipole moment
of isomeric species can vary drastically. |
| |
Keywords: | 36 40 -c Atomic and molecular clusters 36 40 Cg
Electronic and magnetic properties of clusters 36 40 Jn
Reactivity of clusters 61 46 +w Nanoscale materials: clusters nanoparticles nanotubes and nanocrystals |
本文献已被 SpringerLink 等数据库收录! |
|