Skip to main content
SpringerLink
Log in

Quantum-chemical study of the interface formed by carboxylic species on TiO2 nanoparticles. 1. Nanoparticle surface

  • Published:
Journal of Nanoparticle Research Aims and scope Submit manuscript

Abstract

The current paper presents results of a quantum-chemical study of the surface structure of nanoparticles of both rutile and anatase crystallographic modifications. Different stages of the surface relaxation are discussed. Water adsorption is considered. The calculations were performed in the spd-basis by using semi-empirical quantum-chemical codes, both sequential and parallel. The results are mainly addressed to the study of the interface formed by titania nanoparticles and a set of carboxylated species, namely, benzoic, bi-isonicotinic acids as well as tris-(2,2′-dcbipyridine) Fe(II) complex placed on the surface of either rutile or anatase polymorphs.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Similar content being viewed by others

References

  • S.P. Bates G. Kresse M.J. Gillan (1997) Surf. Sci. 385 386 Occurrence Handle10.1016/S0039-6028(97)00265-3

    Article  Google Scholar 

  • D.D. Beck J.M. White C.T. Ratcliffe (1986) J. Phys. Chem. 90 3123 Occurrence Handle10.1021/j100405a018

    Article  Google Scholar 

  • P.K. Berzigiyarov V.A. Zayets I.Ya. Ginzburg V.F. Razumov E.F. Sheka (2002) ArticleTitleTASK Quarter. 6, 233; 2002b Int. Quant. Chem. 88 449 Occurrence Handle10.1002/qua.10193

    Article  Google Scholar 

  • Th. Bredow K. Jug (1994) Chem. Phys. Lett. 223 89 Occurrence Handle10.1016/0009-2614(94)00408-0

    Article  Google Scholar 

  • Th. Bredow K. Jug (1995) Surf. Sci. 327 398 Occurrence Handle10.1016/0039-6028(94)00851-5

    Article  Google Scholar 

  • G.E. Brown V.E. Henrich W.H. Casey D.L. Clark C. Eggleston A. Felmy D.W. Goodman M. Grätzel G. Maciel M.I. McCarthy K.H. Nealson D.A. Sverjenski M.F. Toney J.M. Zachara (1999) Chem. Rev. 99 77 Occurrence Handle10.1021/cr980011z Occurrence Handle11848981

    Article  PubMed  Google Scholar 

  • G. Charlton P.B. Howes C.L. Niklin P. Steadman J.S.G. Taylor C.A. Muryn S.P. Harte J. Mercer R. McGrath D. Norman T.S. Turner G. Thornton (1997) Phys. Rev. Lett. 78 495 Occurrence Handle10.1103/PhysRevLett.78.495

    Article  Google Scholar 

  • D.T. Cromer K. Herrington (1955) J. Am. Chem. Soc. 77 4708 Occurrence Handle10.1021/ja01623a004

    Article  Google Scholar 

  • M.P. Dare-Edwards J.B. Goodenough A. Hamnett K.R. Seddon R.D. Wright (1980) Trans. Faraday Soc. 70 285

    Google Scholar 

  • U. Diebold J. Lehman T. Mahmoud M. Kuhn G. Leonardelli W. Hebenstreit M. Schmid P. Varga (1998) Surf. Sci. 411 137 Occurrence Handle10.1016/S0039-6028(98)00356-2

    Article  Google Scholar 

  • U. Diebold (2003) Surf. Sci. Rep. 48 53 Occurrence Handle10.1016/S0167-5729(02)00100-0

    Article  Google Scholar 

  • P. Dufour C. Houtman C.C. Santini J.M. Basset L.Y. Hsu S.G. Shore (1992) J. Am. Chem. Soc. 114 4248 Occurrence Handle10.1021/ja00037a031

    Article  Google Scholar 

  • R.A. Evarestov Th. Bredow K. Jug (2001) Fizika Tverdogo Tela 43 174

    Google Scholar 

  • A. Fahmi C. Minot B. Silvi M. Causa (1993) Phys. Rev. B 47 11717 Occurrence Handle10.1103/PhysRevB.47.11717

    Article  Google Scholar 

  • A. Fahmi C. Minot (1994) Surf. Sci. 304 343 Occurrence Handle10.1016/0039-6028(94)91345-5

    Article  Google Scholar 

  • K.F. Ferris L.Q. Wang (1998) J. Vac. Sci. Technol. A 16 956 Occurrence Handle10.1116/1.581219

    Article  Google Scholar 

  • D.N. Furlong D. Wells W.H.F. Sasse (1986) J. Phys. Chem. 90 1107 Occurrence Handle10.1021/j100278a029

    Article  Google Scholar 

  • J. Goniakowski M.J. Gillan (1996) Surf. Sci. 350 145 Occurrence Handle10.1016/0039-6028(95)01252-4

    Article  Google Scholar 

  • J. Goniakowski J. Holender L. Kantorovich M. Gillan J. White (1996) Phys. Rev. B 53 957 Occurrence Handle10.1103/PhysRevB.53.957

    Article  Google Scholar 

  • Goroshchenko Ya.G. 1970. Khimija titana (Chemistry of Titanium), Part 1. Naukowa dumka; Kiev.

  • A.G. Grebenjuk V.A. Zayets Yu.I. Gorlov (1993) React. Kinet. Catal. Lett. 50 IssueID1/2 257 Occurrence Handle10.1007/BF02062220

    Article  Google Scholar 

  • V.M. Gun’ko V.I. Zarko E. Chibowski V.V. Dudnik R. Leboda V.A. Zayets (1997) J. Coll. Interf. Sci. 188 39 Occurrence Handle10.1006/jcis.1996.4728

    Article  Google Scholar 

  • Q. Guo I. Cocks E.M. Williams (1997) Surf. Sci. 393 1 Occurrence Handle10.1016/S0039-6028(97)00625-0

    Article  Google Scholar 

  • K.I. Hadjiivanov D.G. Kissurski (1996) Chem. Soc. Rev. 25 61 Occurrence Handle10.1039/cs9962500061

    Article  Google Scholar 

  • W. Hebenstreit N. Ruzycki G.S. Herman Y. Gao U. Diebold (2000) Phys. Rev. B 64 R16344

    Google Scholar 

  • M.A. Henderson (2002) Surf. Sci. Rep. 46 1 Occurrence Handle10.1016/S0167-5729(01)00020-6

    Article  Google Scholar 

  • R. Hengerer B. Bolliger M. Erbudak M. Grätzel (2000) Surf. Sci. 460 162 Occurrence Handle10.1016/S0039-6028(00)00527-6

    Article  Google Scholar 

  • V.E. Henrich P.A. Cox (1994) The Surface Science of Metal Oxides Cambridge University Press Cambridge

    Google Scholar 

  • Herman G.S., Z. Dohnalek, N. Ruzycki & U. Diebold, 2003. J. Phys. Chem. B. xxx: xx

  • J.A. Jones P. Hockey (1972) J. Chem. Soc., Faraday Soc. I. 68 907

    Google Scholar 

  • T. Kawai M. Tsukada H. Adachi Ch. Satoko T. Sakata (1979) Surf. Sci. 81 L640 Occurrence Handle10.1016/0039-6028(79)90127-4

    Article  Google Scholar 

  • L. Kavan M. Grätzel S.E. Gilbert H.J. Klemenz Scheel (1996) J. Am. Chem. Soc. 118 6716 Occurrence Handle10.1021/ja954172l

    Article  Google Scholar 

  • Khavryutchenko V., E. Sheka, M. Aono & D.-H. Huang 1996. Phys. Low-Dim. Struct., No. 11/12: 1.

  • Khavryutchenko V., E. Sheka, D.-H. Huang & M. Aono 1998. Phys. Low-Dim. Struct., No. 3/4: 81.

  • D.V. Konarev R.N. Lyubovskaya (1999) Russian Chem. Rev. 68 1938

    Google Scholar 

  • J.P. LaFemina (1994) Crit. Rev. Surf. Chem. 3 297

    Google Scholar 

  • Laikov D.N., 2000. Satellite Symp. 10th Intern. Cong. Quantum Chem., Menton, June 11–14, 2000.

  • D.R. Lide (Eds) (1991) CRC Handbook of Chemistry and Physics EditionNumber72 CRC Press Boca Raton

    Google Scholar 

  • P.J.D. Lindan N.M. Harrison J.M. Holender M.J. Gillan (1996) Chem. Phys. Lett. 261 246 Occurrence Handle10.1016/0009-2614(96)00934-7

    Article  Google Scholar 

  • P.J.D. Lindan J. Muscat S. Bates N.M. Harrison M. Gillan (1997) Faraday Discuss. Chem. Soc. 106 135 Occurrence Handle10.1039/a702103h

    Article  Google Scholar 

  • P.J.D. Lindan N.M. Harrison M.J. Gillan (1998) Phys. Rev. Lett. 80 762 Occurrence Handle10.1103/PhysRevLett.80.762

    Article  Google Scholar 

  • V.V. Lobanov (1996) Zh. Fiz. Khimii 70 2267

    Google Scholar 

  • MBC-1000M, 1999, Manufacture of the Joint Super Computer Center (Moscow, Russia). http://www.jscc.ru/ cgi-bin/show.cgi?/about.html%203#hardres.

  • K.F. McCarty N.C. Bartelt (2003) Surf. Sci. 540 157 Occurrence Handle10.1016/S0039-6028(03)00824-0

    Article  Google Scholar 

  • Sh.-Di Mo W.Y. Ching (1995) Phys. Rev. B 51 13023 Occurrence Handle10.1103/PhysRevB.51.13023

    Article  Google Scholar 

  • P.M. Murray F.M. Leibsle C.A. Muryn H.J. Fisher C.F. Flipse G. Thornton (1994) Phys. Rev. Lett. 72 689 Occurrence Handle10.1103/PhysRevLett.72.689 Occurrence Handle10056498

    Article  PubMed  Google Scholar 

  • M.K. Nazeeruddin P. Liska J. Moser N. Vlachopoulos M. Grätzel (1990) Helv. Chim. Acta 73 1788 Occurrence Handle10.1002/hlca.19900730624

    Article  Google Scholar 

  • E.A. Nikitina E.F. Sheka M. Aono (2001) Phys. Low-Dim. Struct. 1 IssueID2 31

    Google Scholar 

  • Nikitina E.A., E.F. Sheka & M. Aono., in press.

  • H. Onishi K. Fukui Y. Iwasawa (1995) Bull. Chem. Soc. Jpn. 68 3831

    Google Scholar 

  • B. O’Regan M. Grätzel (1991) Nature 353 737 Occurrence Handle10.1038/353737a0

    Article  Google Scholar 

  • B. O’Regan J. Moser M. Anderson M. Graetzel (1990) J. Phys. Chem. 94 8720 Occurrence Handle10.1021/j100387a017

    Article  Google Scholar 

  • L. Patthey H. Rensmo P. Persson K. Westermark L. Vayssieres A. Stashans A. Peterson P.A. Bruehwiler H. Siegbahn S. Lunel N. Maertensson (1999) J. Chem. Phys. 110 5913 Occurrence Handle10.1063/1.478491

    Article  Google Scholar 

  • M. Primet P. Pichat M.-V. Mathieu (1971) J. Phys. Chem. 75 1216 Occurrence Handle10.1021/j100679a007

    Article  Google Scholar 

  • M. Ramamoorthy R. King-Smith D. Vanderbilt (1994) Phys. Rev. B 49 16721 Occurrence Handle10.1103/PhysRevB.49.16721

    Article  Google Scholar 

  • P. Reinhardt B. Hess (1994) Phys. Rev. B 50 12015 Occurrence Handle10.1103/PhysRevB.50.12015

    Article  Google Scholar 

  • C.N. Satterfield (1991) Heterogeneous Catalysis in Industrial Practice EditionNumber2 McGraw-Hill New York

    Google Scholar 

  • R. Schaub P. Tostrup N. Lopez E. Laegsgaard E. Stensgaard J.K. Norskov F. Besenbacher (2001) Phys. Rev. Lett. 87 266104–1 Occurrence Handle10.1103/PhysRevLett.87.266104 Occurrence Handle11800845

    Article  PubMed  Google Scholar 

  • A. Selloni A. Vitadini M. Grätzel (1998) Surf. Sci. 402 IssueID-404, 219 402–404, 219 Occurrence Handle10.1016/S0039-6028(97)01066-2

    Article  Google Scholar 

  • Sheka E., 1999. In: Materials Science of Carbides, Nitrides and Borides. Gogotsi Y.G. and Andrievski R.A. eds. Kluwer Ac. Publishers, p. 155.

  • E. Sheka (2003) J. Nanopart. Res. 5 419 Occurrence Handle10.1023/B:NANO.0000006089.93943.9e

    Article  Google Scholar 

  • Sheka E., E. Nikitina,V. Zayetz, J. Schoonman & A. Goossens, 1999. Book of Abstracts of Annual Scientific Meeting ESF-NANO 1999. Gerhard-Mercator-University of Duisburg, p. 24-1.

  • Sheka E., E. Nikitina,V. Zayatz, J. Schoonman & Goossens A, 2000. In Book of Abstracts of the Third Joint ESF-NSF Symposium on “Nanoparticles: Applications in Materials Science and Environmental Science and Engineering”, Dublin, Ireland, September 6, 2000. Gerhard-Mercator-I University of Duisburg, p. 70.

  • E.F. Sheka E.A. Nikitina V.A. Zayatz (2003) Surf. Sci. 532–535 754 Occurrence Handle10.1016/S0039-6028(03)00458-8

    Article  Google Scholar 

  • Sheka E., E. Nikitina,V. Zayets & J. Schoonman, 2003a. 7th (electronic) Session of the V.A. Fock School on Quantum and Computational Chemistry. Moscow, 15 November – 15 December 2003, Abstract 864, paper RS03-62.

  • Sheka E.F., V.A. Zayets & I.Ya. Ginzburg, 2003b. 7th (electronic) Session of the V.A.Fock School on Quantum and Computational Chemistry. Moscow, 15 November – 15 December 2003, Abstract 866, paper RS03-64.

  • Sheka, E.F., & V.A. Zayets. J. Naopart. Res., in press.

  • V. Shklover M.-K. Nazeeruddin S.M. Zakeeruddin C. Barbe A. Kay T. Haibach W. Steurer H.-U. Nissen M. Grätzel (1997) Chem. Mat. 9 430 Occurrence Handle10.1021/cm950502p

    Article  Google Scholar 

  • B. Silvi N. Fourati R. Nada C.R.A. Catlow (1991) J. Phys. Chem. Sol. 52 1005 Occurrence Handle10.1016/0022-3697(91)90029-Y

    Article  Google Scholar 

  • Soos Z.G. & D.J. Klein 1975. In: Foster R. ed. Molecular Association, Vol. 1, Academic Press, London and New York, p. 1.S

  • P. Sorantin K. Schwarz (1992) Inorg. Chem. 31 567 Occurrence Handle10.1021/ic00030a009

    Article  Google Scholar 

  • W.H. Strehlow E.L. Cook (1973) J. Phys. Chem. Ref. Data 2 163

    Google Scholar 

  • H. Tang H. Berger P.E. Schmid L. Levy G. Burri (1993) Solid State Commun. 87 847 Occurrence Handle10.1016/0038-1098(93)90427-O

    Article  Google Scholar 

  • P.W. Tasker (1979) J. Phys. C 12 4977

    Google Scholar 

  • G.D. Ulrich (1971) Comb. Sci. Techn. 4 47

    Google Scholar 

  • VanVeen J.A.R., F.T.G. Veltmaat & G. Jonkers 1985. J. Chem. Soc. Chem. Commun. 1656.

  • J.A.R. VanVeen (1989) Zeitschr. Physk. Chem. Neue Folge 162 215

    Google Scholar 

  • A. Vitadini A. Selloni F.P. Rotzinger M. Grätzel (1998) Phys. Rev. Lett. 81 2954 Occurrence Handle10.1103/PhysRevLett.81.2954

    Article  Google Scholar 

  • D. Vogtenhuber R. Podloucky A. Nackel S. Steinman A. Freeman (1994) Phys. Rev. B 49 2099 Occurrence Handle10.1103/PhysRevB.49.2099

    Article  Google Scholar 

  • K.B. Wiberg (1968) Tetrahedron 24 1083 Occurrence Handle10.1016/0040-4020(68)88057-3

    Article  Google Scholar 

  • S.P. Yatzyuk V.V. Brey A.A. Chuiko (1988) Zh. Fiz. Khim. 62 1940

    Google Scholar 

  • Zayets, V.A. 1991. CLUSTER-Z2 Quantum-Chemical Software (spd-Basis). Institute of Surface Chemistry NAN of the Ukraine, Kiev.

  • V.A. Zayets (2001) ZAVA Quantum-Chemical Software (spd-Basis) Institute of Problems of Physical Chemistry, RAS Chernogolovka

    Google Scholar 

  • Zayets V.A., 2001b. NDDO-WF parameters of Ti atoms, Kiev.

  • V.A. Zayets V.I. Gerda (2002) Zh. Struct. Khim. 43 IssueID2 372

    Google Scholar 

  • V.A. Zayets V.I. Gerda Yu.I. Gorlov V.E. Klimenko (1993) Zh. Struct. Khim. 39 IssueID1 163

    Google Scholar 

  • V.A. Zayets V.I. Gerda I. Yu. V.E. Gorlov Klimenko (1998) Zh. Struct. Khim. 40 IssueID1 111

    Google Scholar 

  • Zayets, V.A. & E.F. Sheka, 2002. NDDO-WF parameters of Ti atoms, Chernogolovka.

  • J. Ziolkowski (1989) Surf. Sci. 209 536 Occurrence Handle10.1016/0039-6028(89)90095-2

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Research Department, Peoples’ Friendship University of Russia, ul.Ordjonikidze 3, Moscow, 117302, Russia

    Elena F. Sheka, Ekaterina A. Nikitina & Valentin A. Zayets

  2. Institute of Chemical Physics Problems, Russian Academy of Sciences, 142432, Chernogolovka, Moscow District, Russia

    Ilya Ya. Ginzburg

  3. Laboratory for Inorganic Chemistry, Delft University of Technology, Delft, The Netherlands

    Joop Schoonman

Authors
  1. Elena F. Sheka
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Ekaterina A. Nikitina
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Valentin A. Zayets
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Ilya Ya. Ginzburg
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Joop Schoonman
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Elena F. Sheka.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Sheka, E.F., Nikitina, E.A., Zayets, V.A. et al. Quantum-chemical study of the interface formed by carboxylic species on TiO2 nanoparticles. 1. Nanoparticle surface. J Nanopart Res 7, 171–186 (2005). https://doi.org/10.1007/s11051-004-7769-3

Download citation

  • Received:

  • Accepted:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s11051-004-7769-3

Keywords

Search

Navigation