title: From cluster to bulk: size dependent energetics of silica and silica-water interaction.
abstract: We present our computational investigations on the energetics of clusters that consist of H2O and SiO2 using first-principles Born-Oppenheimer molecular dynamics method. Cohesive energy and hydration energy of both pure (or dry) and hydroxylated (or wet) ring-structured clusters have been investigated as functions of system size. We have found clear trends of energy as the cluster size increases. Energetics of a small silica nano-rod that contains 108 atoms is also obtained as a middle reference point for size evolution. Results from cluster and nano-rod calculations are compared with values from bulk quartz calculations using the same level of theoretical treatments.
authors.affiliation: Department of Physics and the Quantum Theory Project, University of Florida, Gainesville, Florida 32611, USA.
authors.forename: Yao
authors.initials: Y
authors.lastname: He
authors.forename: Chao
authors.initials: C
authors.lastname: Cao
authors.forename: Ying-Xia
authors.initials: YX
authors.lastname: Wan
authors.forename: Hai-Ping
authors.initials: HP
authors.lastname: Cheng