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

The Journal of Physical Chemistry. B
Andrei V BanduraJames D Kubicki

Abstract

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 SnO2-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.

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Citations

Mar 23, 2011·Langmuir : the ACS Journal of Surfaces and Colloids·Michael MacheskyAndrei Bandura
May 15, 2008·Geochemical Transactions·James D KubickiDonald L Sparks
Feb 2, 2011·The Journal of Chemical Physics·Nitin KumarJorge O Sofo
Jul 8, 2014·Journal of Biomolecular Structure & Dynamics·Scheherezade García-CarrilloJosé A Teruel
Jan 16, 2015·Behaviour Research and Therapy·Vincent DethierPierre Philippot
May 6, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Yoelvis Orozco-GonzalezVladimiro Mujica
Aug 14, 2009·Langmuir : the ACS Journal of Surfaces and Colloids·Jörgen RosenqvistDavid J Wesolowski
Feb 3, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Jianyong HeChenyang Zhang
Mar 13, 2021·Langmuir : the ACS Journal of Surfaces and Colloids·Jianyong HeChenyang Zhang
Mar 17, 2010·The Journal of Physical Chemistry. B·Shengye JinTianquan Lian
Jan 8, 2020·ACS Omega·Shane JacksonRajiv K Kalia
Mar 27, 2007·Langmuir : the ACS Journal of Surfaces and Colloids·Lukas VlcekPeter T Cummings

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