Skip to main content
SpringerLink
Log in

Development of a ReaxFF description for gold

  • Computational Methods
  • Published:
The European Physical Journal B Aims and scope Submit manuscript

Abstract

Atomistic simulations of the chemistry of thiol-gold-systems have been restricted by the lack of interatomic interaction models for the involved elements. The ReaxFF framework already has potentials for hydrocarbons, making it an attractive basis for extending to the complete AuSCH-system. Here, an interatomic potential for gold, based on the ReaxFF framework, is presented and compared to existing gold potentials available in the literature.

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

  • J.C. Love, L.A. Estroff, J.K. Kriebel, R.G. Nuzzo, G.M. Whitesides, Chem. Rev. 105, 1103 (2005)

    Google Scholar 

  • K.M. Beardmore, J.D. Kress, N. Grønbech-Jensen, A.R. Bishop, Chem. Phys. Lett. 286, 40 (1998)

    Google Scholar 

  • B. Jeon, J.D. Kress, N. Grønbech-Jensen, Phys. Rev. B 76, 155120 (2007)

    Google Scholar 

  • S. Jiang, Mol. Phys. 100, 2261 (2002)

    Google Scholar 

  • L. Zhang, W.A. Goddard III, S. Jiang, J. Chem. Phys. 117, 7342 (2002)

  • A.C.T. van Duin, S. Dasgupta, F. Lorant, W.A. Goddard III, J. Phys. Chem. A 105, 9396 (2001)

  • K. Chenoweth, A.C.T. van Duin, W.A. Goddard, III, J. Phys. Chem. A 112, 1040 (2008)

    Google Scholar 

  • Q. Zhang, T. Çagin, A.C.T. van Duin, W.A. Goddard III, Y. Qi, J. Louis G. Hector, Phys. Rev. B 69, 045423 (2004)

  • J. Ludwig, D.G. Vlachos, A.C.T. van Duin, W.A. Goddard, III, J. Phys. Chem. B 110, 4274 (2006)

    Google Scholar 

  • S.S. Han, A.C.T. van Duin, W.A. Goddard III, H.M. Lee, J. Phys. Chem. A 109, 4575 (2005)

  • W.A. Goddard III, A. van Duin, K. Chenoweth, M.J. Cheng, S. Pudar, J. Oxgaard, B. Merinov, Y.H. Jang, P. Persson, Topics in Catalysis 38, 93 (2006)

  • K.D. Nielson, A.C.T. van Duin, J. Oxgaard, W.Q. Deng, W.A. Goddard III, J. Phys. Chem. A 109, 493 (2005)

  • G. Kresse, J. Hafner, Phys. Rev. B 47, 558 (1993)

    Google Scholar 

  • G. Kresse, J. Hafner, Phys. Rev. B 49, 14251 (1994)

    Google Scholar 

  • G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)

    Google Scholar 

  • G. Kresse, J. Furthmüller, Comput. Mat. Sci. 6, 15 (1996)

    Google Scholar 

  • P.E. Blöchl, Phys. Rev. B 50, 17953 (1994)

    Google Scholar 

  • G. Kresse, D. Joubert, Phys. Rev. B 59, 1758 (1999)

    Google Scholar 

  • J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Google Scholar 

  • H. Häkkinen, U. Landman, Phys. Rev. B 62, R2287 (2000)

  • H. Häkkinen, B. Yoon, U. Landman, X. Li, H.J. Zhai, L.S. Wang, J. Phys. Chem. A 107, 6168 (2003)

    Google Scholar 

  • X. Gu, M. Ji, S.H. Wei, X.G. Gong, Phys. Rev. B 70, 205401 (2004)

    Google Scholar 

  • M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.J.A. Montgomery, T. Vreven, K.N. Kudin, J.C. Burant et al., Gaussian O3, Revision C.02, Gaussian, Inc., Wallingford CT, 2004

  • H. Basch, M.A. Ratner, J. Chem. Phys. 119, 11926 (2003)

    Google Scholar 

  • J.F. Ziegler, J.P. Biersack, U. Littmark, The Stopping and Range of Ions in Matter (Pergamon, New York, 1985)

  • S.M. Foiles, M.I. Baskes, M.S. Daw, Phys. Rev. B 33, 7983 (1986)

    Google Scholar 

  • F. Ercolessi, M. Parrinello, E. Tosatti, Phil. Mag. A 58, 213 (1988)

    Google Scholar 

  • M.S. Stave, D.E. Sanders, T.J. Raeker, A.E. DePristo, J. Chem. Phys. 93, 4413 (1990)

    Google Scholar 

  • S.B. Sinnott, M.S. Stave, T.J. Raeker, A.E. DePristo, Phys. Rev. B 44, 8927 (1991)

    Google Scholar 

  • T.J. Raeker, A.E. DePristo, Int. Rev. Phys. Chem. 10, 1 (1991)

    Google Scholar 

  • A.F. Voter, Los Alamos Unclassified Technical Report #LA-UR-93-3901 (1993)

  • F. Cleri, V. Rosato, Phys. Rev. B 48, 22 (1993)

    Google Scholar 

  • J. Cai, Y.Y. Ye, Phys. Rev. B 54, 8398 (1996)

    Google Scholar 

  • G.C. Kallinteris, N.I. Papanicolaou, G.A. Evangelakis, D.A. Papaconstantopoulos, Phys. Rev. B 55, 2150 (1997)

    Google Scholar 

  • H. Chamati, N.I. Papanicolaou, J. Phys.: Condens. Matt. 16, 8399 (2004)

    Google Scholar 

  • G. Grochola, S.P. Russo, I.K. Snook, J. Chem. Phys. 123, 204719 (2005)

    Google Scholar 

  • CRC Handbook of Chemistry and Physics, Internet Version, edited by D.R. Lide, 88th edn. (Taylor and Francis, 2007)

  • L. Brillouin, Phys. Rev. 54, 916 (1938)

    Google Scholar 

  • G.E. Jelinek, Phys. Rev. B 3, 2724 (1971)

    Google Scholar 

  • A.V. Granato, Phys. Rev. Lett. 68, 974 (1992)

    Google Scholar 

  • M. Forsblom, G. Grimvall, Phys. Rev. B 72, 054107 (2005)

    Google Scholar 

  • C.C. Matthai, N.H. March, Phys. Chem. Liq. 44, 329 (2006)

    Google Scholar 

  • Smithells Metals Reference Book, edited by E.A. Brandes, G.B. Brook, 7th edn. (Butterworth-Heinemann, Oxford, UK, 1992)

  • O.L. Anderson, D.G. Isaak, S. Yamamoto, J. Appl. Phys. 65, 1534 (1989)

    Google Scholar 

  • H.E. Schaefer, Phys. Stat. Sol. A 102, 47 (1987)

    Google Scholar 

  • T. Jacob, Electrochim. Acta 52, 2229 (2007)

  • B.W. Dodson, Phys. Rev. B 35, 880 (1987)

    Google Scholar 

  • F. Ercolessi, E. Tosatti, M. Parrinello, Phys. Rev. Lett. 57, 719 (1986)

    Google Scholar 

  • M.I. Haftel, Phys. Rev. B 48, 2611 (1993)

    Google Scholar 

  • W.R. Tyson, W.A. Miller, Surf. Sci. 62, 267 (1977)

    Google Scholar 

  • J.A. Torres, E. Tosatti, A.D. Corso, F. Ercolessi, J.J. Kohanoff, F.D.D. Tolla, J.M. Soler, Surf. Sci. Lett. 426, L441 (1999)

Download references

Author information

Authors and Affiliations

  1. Department of Physics, University of Helsinki, P.O. Box 43, 00014, Helsinki, Finland

    T. T. Järvi, A. Kuronen, M. Hakala & K. Nordlund

  2. Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA, 91125, USA

    A. C.T. van Duin & W. A. Goddard III

  3. Institut für Elektrochemie, Universität Ulm, Albert-Einstein-Allee 47, 89081, Ulm, Germany

    T. Jacob

Authors
  1. T. T. Järvi
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. A. Kuronen
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. M. Hakala
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. K. Nordlund
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. A. C.T. van Duin
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. W. A. Goddard III
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. T. Jacob
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to T. T. Järvi.

Electronic supplementary material

Reactive MD-force field.

(UTF8 File 4.00 KB)

Rights and permissions

Reprints and permissions

About this article

Cite this article

Järvi, T., Kuronen, A., Hakala, M. et al. Development of a ReaxFF description for gold. Eur. Phys. J. B 66, 75–79 (2008). https://doi.org/10.1140/epjb/e2008-00378-3

Download citation

  • Received:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1140/epjb/e2008-00378-3

PACS

Search

Navigation