https://doi.org/10.1140/epjd/e2003-00177-6
Water-silica interaction in clusters
Department of Physics and
Quantum Theory Project, University of Florida,
Gainesville FL 32611, USA
Corresponding author: a This email address is being protected from spambots. You need JavaScript enabled to view it.
Received:
10
September
2002
Published online:
3
July
2003
Abstract
The interaction of water with 
is an important problem in
geophysics, materials physics, and environmental science.
In this paper, we present recent results on studies of 
-silica
clusters from first-principles Born-Oppenheimer molecular dynamics
calculations.
Bond strength and chemical stability are investigated as a function of
cluster size and chemical composition.
Both physisorption and chemisorption of water molecules on the clusters
are discussed via analysis of energetics.
Calculations of clusters are compared with the results from
extended surfaces.
The validity of clusters as models of surfaces is discussed.
PACS: 36.40.Jn – Reactivity of clusters / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals / 31.15.Ew – Density-functional theory
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2003
