Derivation of force field parameters for SnO2-H2O surface systems from plane-wave density functional theory calculations

A. V. Bandura, J. O. Sofo, J. D. Kubicki

Результат исследований: Научные публикации в периодических изданияхстатья

37 Цитирования (Scopus)


Plane-wave density functional theory (DFT-PW) calculations were performed on bulk SnO2 (cassiterite) and the (100), (110), (001), and (101) surfaces with and without H2O present. A classical interatomic force field has been developed to describe bulk SnO2 and SnO 2-H2O 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 SnO2 are reproduced reasonably well with the force field. Furthermore, surface atom relaxations and structures of adsorbed H2O molecules agree well between the ab initio and force field predictions. H2O addition above that required to form a monolayer results in consistent structures between the DFT-PW and classical force field results as well.

Язык оригиналаанглийский
Страницы (с-по)8386-8397
Число страниц12
ЖурналJournal of Physical Chemistry B
Номер выпуска16
СостояниеОпубликовано - 27 апр 2006

Предметные области Scopus

  • Физическая и теоретическая химия
  • Поверхности, слои и пленки
  • Химия материалов

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