Derivation of force field parameters for TiO2-H2O systems from a initio calculations
Derivation of force field parameters for TiO2-H2O systems from a initio calculations
复制标题
DOI：
10.1021/jp034093t
复制
发表时间：
2003-10-09
影响因子：
3.3
通讯作者：
Kubicki, JD
中科院分区：
文献类型：
--
作者：
Bandura, AV;Kubicki, JD
进行周期性（CASTEP和DMol（3））和簇（Gaussian 98和DMol（3））从头计算以开发Ti-O-H系统的力场参数来模拟TiO 2-H2O界面。从先前存在的用于本体TiO 2多晶型物的力场导出力场（Matsui，M.; Akaogi，M.摩尔你好1991，6，239）和水（SPC/E; Berendsen，H. J.C.; Grigera，J. R.;斯特拉茨马T. P.J.Phys.Chem.1987，91，6269），其描述了各种配位环境中的Ti、Ti-O-H键合和TiO 2表面上的H键合。测试了力场再现α-TiO 2（金红石）水合（110）表面从头算结构的能力。
Periodic (CASTEP and DMol(3)) and cluster (Gaussian 98 and DMol(3)) ab initio calculations were carried out to develop force field parameters for the system Ti-O-H to model TiO2-H2O interfaces. A force field was derived from previously existing force fields for bulk TiO2 polymorphs (Matsui, M.; Akaogi, M. Mol. Simul. 1991, 6, 239) and water (SPC/E; Berendsen, H. J. C.; Grigera, J. R.; Straatsma, T. P. J. Phys. Chem. 1987, 91, 6269) that describes Ti in a variety of coordination environments, Ti-O-H bonding, and H-bonding on TiO2 surfaces. The force field was tested for its ability to reproduce ab initio structures of the hydrated (110) surface of alpha-TiO2 (rutile).