Derivation of Force field Parameters for SnO2-H2O Surface Systems from Plane-Wave Density Functional Theory Calculations
- ORNL
- St. Petersburg State University, St. Petersburg, Russia
- Pennsylvania State University
Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO{sub 2} (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H{sub 2}O present. A classical interatomic force field has been developed to describe bulk SnO{sub 2} and SnO{sub 2}-H{sub 2}O surface interactions. Periodic density functional theory calculations using the program VASP (Kresse et al., 1996) and molecular cluster calculations using Gaussian 03 (Frisch et al., 2003) were used to derive the parametrization of the force field. The program GULP (Gale, 1997) was used to optimize parameters to reproduce experimental and ab initio results. The experimental crystal structure and elastic constants of SnO{sub 2} are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H{sub 2}O molecules agree well between the ab initio and force field predictions. H{sub 2}O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1021936
- Journal Information:
- Journal of Physical Chemistry B, Vol. 110; ISSN 1520-6106
- Country of Publication:
- United States
- Language:
- English
Similar Records
Electric double layer at metal oxide surfaces:static properties of the cassiterite-water interface.
Electric double layer at metal oxide surfaces: Static properties of the cassiterite - Water Interface