Interaction of liquid water with the rutile TiO₂ (110) surface

References

• Stumm , W. 1992 . Chemistry of the Solid–Water Interface , John Wiley and Sons .
   Google Scholar
• Topoglidis , E. , Cass , A.E.G. , O'Regan , B. and Durrant , J.R. 2001 . Immobilisation and bioelectrochemistry of proteins on nanoporous TiO2 and ZnO films . J. Electroanal. Chem. , 517 : 20
   Web of Science ®Google Scholar
• Topoglidis , E. , Campbell , C.J. , Cass , A.E.G. and Durrant , J.R. 2001 . Photoelectrochemical study of Zn cytochrome-c immobilised on a nanoporous metal oxide electrode . Langmuir , 17 : 7899
   Web of Science ®Google Scholar
• Topoglidis , E. , Lutz , T. , Willis , R.L. , Barnet , C.J. , Cass , A.E.G. and Durrant , J.R. 2000 . Protein adsorption on nanoporous TiO2 films: a novel approach to studying photoinduced protein/electrode . Faraday Discuss. , 116 : 35
   Google Scholar
• Whaley , S.R. , English , D.S. , Hu , E.L. , Barbara , P.F. and Belcher , A.M. 2000 . Selection of peptides with semiconductor binding specificity for directed nanocrystal assembly . Nature , 405 : 665
   PubMed Web of Science ®Google Scholar
• Diebold , U. 2003 . The surface science of titanium dioxide . Surf. Sci. Rep. , 48 : 53
   Web of Science ®Google Scholar
• Diebold , U. 2003 . Structure and properties of TiO2 surfaces: a brief review . Appl. Phys. A , 76 : 681
   Web of Science ®Google Scholar
• Schaub , R. , Thostrup , P. , Lopez , N. , Logsgaard , E. , Stensgaard , I. , Norskov , J.K. and Besenbache , F. 2001 . Oxygen vacancies as active sites for water dissociation on rutile TiO2(110) . Phys. Rev. Lett. , 87 : 266104
   PubMed Web of Science ®Google Scholar
• Henderson , M. 1996 . Surf. Sci. , 355
   Google Scholar
• Lindan , P.J.D. , Muscat , J. , Bates , S. , Harrison , N.M. and Gillan , M. 1997 . Faraday Discuss. Chem. Soc. , 06 : 135
   Google Scholar
• Lindan , P.J.D. , Harrison , N.M. , Holender , J.M. and Gillan , M.J. 1996 . Chem. Phys. Lett. , 261 : 246
   Web of Science ®Google Scholar
• Lindan , P.J.D. , Harrison , N.M. and Gillan , M.J. 1998 . Mixed dissociative and molecular adsorption of water on the rutile (110) Surface . Phys. Rev. Lett. , 80 : 762
   Web of Science ®Google Scholar
• Fahmi , A. and Minot , C. 1994 . A theoretical investigation of water adsorption on titanium dioxide surfaces . Surf. Sci. , 304 : 343
   Web of Science ®Google Scholar
• Bredow , T. and Jug , K. 1995 . Theoretical investigation of water adsorption at rutile and anatase surfaces . Surf. Sci. , 327 : 398
   Web of Science ®Google Scholar
• Zhang , C. and Lindan , P.J.D. 2003 . Multilayer water adsorption on rutile TiO2(110): A first-principles study . J. Chem. Phys. , 118 : 4620
   Google Scholar
• Barnard , A.S. , Zapol , P. and Curtiss , L.A. 2005 . Modelling the morphology and phase stability of TiO2 nanocrystals in water. . Surf. Sci. , 582 : 173
   Web of Science ®Google Scholar
• Matsui , M. and Akaogi , M. 1991 . Molecular dynamics simulation of the structural and physical properties of the four polymorphs of TiO2 . Mol. Simul. , 6 : 239
   Web of Science ®Google Scholar
• Bandura , A.V. and Kubicki , J.D. 2003 . Derivation of force field parameters for TiO2-H2O systems from ab Initio calculations . J. Phys. Chem. B , 107 : 11072
   Web of Science ®Google Scholar
• Predota , M. , Zhang , Z. , Fenter , P. , Wesolowski , D.J. and Cummings , P.T. 2004 . Electric double layer at the rutile (110) surface. 2. Adsorption of ions from molecular dynamics and X-ray experiments . J. Phys. Chem. B , 108 : 12061
   Google Scholar
• Bandura , A.V. , Sykes , D.G. , Shapovalov , V. , Troung , T.N. , Kubicki , J.D. and Evarestov , R.A. 2004 . Adsorption of water on the TiO2 (rutile) (110) surface: A comparison of periodic and embedded cluster calculations . J. Phys. Chem. B , 108 : 7844
   Web of Science ®Google Scholar
• Predota , M. , Bandura , A.V. , Cummings , P.T. , Kubicki , J.D. , Wesolowski , D.J. , Chialvo , A.A. and Machesky , M.L. 2004 . Electric double layer at the rutile (110) surface. 1. Structure of surfaces and interfacial water from molecular dynamics by use of ab initio potentials . J. Phys. Chem. B , 108 : 12049
   Web of Science ®Google Scholar
• Carravetta , V. and Monti , S. 2006 . Peptide-TiO2 surface interaction in solution by ab initio and molecular dynamics simulations . J. Phys. Chem. B , : 6160
   PubMedGoogle Scholar
• Weiner , S.J. , Kollman , P.A. , Case , D.A. , Singh , U.C. , Ghio , C. , Alagona , G. , Profeta , S. and Weiner , P. 1984 . A new force field for molecular mechanical simulation of nucleic acids and proteins . J. Am. Chem. Soc. , 106 : 765
   Web of Science ®Google Scholar
• Weiner , S.J. , Kollman , P.A. , Nguyen , D.T. and Case , D.A. 1986 . An all atom force field for simulations of proteins and nucleic acids . J. Comp. Chem. , 7 : 230
   PubMed Web of Science ®Google Scholar
• Jorgenson , W.L. 1981 . Quantum and statistical mechanical studies of liquids. 10. Transferable intermolecular potential functions for water, alcohols, and ethers. Application to liquid water . J. Am. Chem. Soc. , 103 : 335
   Google Scholar
• Mark , P. and Nilsson , L. 2001 . Structure and dynamics of the TIP3P, SPC, and SPC/E water models at 298 K . J. Phys. Chem. A , 105 : 9954
   Web of Science ®Google Scholar
• MacKerell , J.A.D. , Bashford , D. , Bellott , M. , Dunbrack , R.L. Jr. , Evanseck , J.D. , Field , M.J. , Fischer , S. , Gao , J. , Guo , H. , Ha , S. , Joseph-McCarthy , D. , Kuchnir , L. , Kuczera , K. , Laux , F.T.K. , Mattos , C. , Michnick , S. , Ngo , T. , Nguyen , D.T. , Prodhom , B. , Reiher , I.W.E. , Roux , B. , Schlenkrich , M. , Smith , J.C. , Stote , R. , Straub , J. , Watanabe , M. , Wiorkiewicz-Kuczera , J. , Yin , D. and Karplus , M. 1998 . All-atom empirical potential for molecular modelling and dynamics studies of proteins . J. Phys. Chem. B , 102 : 3586
   PubMed Web of Science ®Google Scholar
• Sano , K.I. and Shiba , K. 2003 . A hexapeptide motif that electrostatically binds to the surface of titanium . J. Am. Chem. Soc. , : 14234
   PubMedGoogle Scholar
• Ponder , J.W. , Rubenstein , S. , Kundrot , C. , Hustonand , S. , Dudek , M. , Kong , Y. , Hart , R. , Hodsdon , M. , Pappu , R. , Mooij , W. , Loeffler , G. , Vorobieva , M. , Sokolova , N. , Bagossi , P. , Ren , P. , Carlsson , A. , Kutepov , A. , Grossfield , A. and Schnieders , M. 2004 . TINKER Vol. Version 4.2 ,
   Google Scholar
• Segall , M.D. , Lindan , P.J.D. , Probert , M.J. , Pickard , C.J. , Hasnip , P.J. , Clark , S.J. and Payne , M.C. 2002 . First-principles simulation: ideas, illustrations and the CASTEP code . J. Phys. Cond. Matt. , 14 : 2717
   Web of Science ®Google Scholar
• Ramamoorthy , M. and Vanderbilt , D. 1994 . First-principles calculations of the energetics of stoichiometric TiO2 surfaces . Phys. Rev. B , 49 : 16721
   Web of Science ®Google Scholar
• Hammer , B. , Hansen , L.B. and Norskov , L.K. 1999 . Improved adsorption energetics within density-functional theory using revised Perdew–Burke–Ernzerhof functionals . Phys. Rev. B , B59 : 7413
   Google Scholar
• Spohr , E. 1997 . Molecular dynamics simulation studies of the density profiles of water between (9-3) Lennard–Jones walls . J. Chem. Phys , 106 : 388
   Web of Science ®Google Scholar
• Abrahams , S.C. and Bernstein , J.L. 1971 . Rutile : Normal probability plot analysis and accurate measurement of crystal structure . J. Chem. Phys. , 55 : 3206
   Web of Science ®Google Scholar
• Burdett , J.K. , Hughbanks , T. , Miller , G.J. , Richardson , J.W. and Smith , J.V. 1987 . Structural-electronic relationships in inorganic solids: Powder neutron diffraction studies of the rutile and anatase polymorphs of titanium dioxide at 15 and 295 K . J. Am. Chem. Soc. , 109 : 3639
   Web of Science ®Google Scholar
• Verlet , L. 1967 . Computer “experiments” on classical fluids. I. Thermodynamical properties of Lennard–Jones molecules . Phys. Rev. , 159 : 98
   Web of Science ®Google Scholar
• Zhang , Z. , Fenter , P. , Cheng , L. , Sturchio , N.C. , Bedzyk , M.J. , Predota , M. , Bandura , A. , Kubicki , J.D. , Lvov , P.T.C.S.N. , Chialvo , A.A. , Ridley , M.K. , Banazeth , P. , Palmer , L.A.D.A. , Machesky , M.L. and Wesolowski , D.J. 2004 . Ion Adsorption at the rutile-water interface: Linking molecular and macroscopic properties . Langmuir , 20 : 4954
   PubMed Web of Science ®Google Scholar