Open Access

Gold nanowires and the effect of impurities

  • Edison Z. da Silva1Email author,
  • Frederico D. Novaes2,
  • Antônio J.R. da Silva2 and
  • A. Fazzio2
Nanoscale Research Letters20061:91

DOI: 10.1007/s11671-006-9018-4

Published: 1 August 2006


Metal nanowires and in particular gold nanowires have received a great deal of attention in the past few years. Experiments on gold nanowires have prompted theory and simulation to help answer questions posed by these studies. Here we present results of computer simulations for the formation, evolution and breaking of very thin Au nanowires. We also discuss the influence of contaminants, such as atoms and small molecules, and their effect on the structural and mechanical properties of these nanowires.


71.15.-m 71.15.Fv 71.15.Nc




The TBMD code was developed by Florian Kirchhoff as part of the Computational Chemistry and Materials Science Computational Technology Area (CCM CTA)’s contribution to the U.S. Department of Defense CHSSI program. The simulations were performed at the National Center for High Performance Computing in São Paulo (CENAPAD-SP). We acknowledge support from FAPESP and CNPq;. We would like to acknowledge fruitful discussions with D. Ugarte and V. Rodrigues. e-mail address:

Authors’ Affiliations

Instituto de Física “Gleb Wataghin”, UNICAMP
Instituto de Física, USP


  1. Landman U, et al.: Phys. Rev. Lett.. 1996, 77: 1362. COI number [1:CAS:528:DyaK28XltVejtr4%3D] 10.1103/PhysRevLett.77.1362View Article
  2. Muller CJ, Ruiteenbeek JM, de Jongh LJ: Phys. Rev. Lett.. 1992, 69: 140. COI number [1:CAS:528:DyaK38XkvVSrur8%3D] 10.1103/PhysRevLett.69.140View Article
  3. Ohnishi H, Kondo Y, Takayanagi K: Nature. 1998, 395: 780. COI number [1:CAS:528:DyaK1cXmvFOmsLk%3D] 10.1038/27399View Article
  4. Rodrigues V, Ugarte D: Phys. Rev. B. 2001, 63: 073405. 10.1103/PhysRevB.63.073405View Article
  5. Landman U, et al.: Science. 1990, 248: 454. COI number [1:CAS:528:DyaK3cXkt12rtbY%3D] 10.1126/science.248.4954.454View Article
  6. Gulseren O, Ercolessi F, Tosatti E: Phys. Rev. Lett.. 1998, 80: 3775. COI number [1:CAS:528:DyaK1cXisVGrtb8%3D] 10.1103/PhysRevLett.80.3775View Article
  7. Hohenberg P, Kohn W: Phys. Rev.. 1964, 136: 864B. 10.1103/PhysRev.136.B864View Article
  8. Kohn W: Rev. Mod. Phys.. 1999, 71: 1253. COI number [1:CAS:528:DC%2BD3cXkslWhsw%3D%3D] 10.1103/RevModPhys.71.1253View Article
  9. Mehl MJ, Papaconstantopoulos DA: Phys. Rev. B. 1996, 54: 4519. COI number [1:CAS:528:DyaK28Xlt1aitL8%3D] 10.1103/PhysRevB.54.4519View Article
  10. Kirchhoff F, et al.: Phys. Rev. B. 2001, 63: 195101. 10.1103/PhysRevB.63.195101View Article
  11. da Silva EZ, da Silva AJR, Fazzio A: Phys. Rev. Lett.. 2001, 87: 256102. COI number [1:STN:280:DC%2BD3MnptlCmsQ%3D%3D] 10.1103/PhysRevLett.87.256102View Article
  12. P. Ordejón, E. Artacho, J.M. Soler, Phys. Rev. B 53, 10441 (1996); D. Sánchez-Portal, P. Ordejón, E. Artacho, J.M. Soler, Int. J. Quantum Chem. 65, 453 (1997)View Article
  13. Kohn W, Sham LJ: Phys. Rev.. 1965, 140: 1133A. 10.1103/PhysRev.140.A1133View Article
  14. Troullier N, Martins JL: Phys. Rev. B. 1991, 43: 1993. COI number [1:CAS:528:DyaK3MXovVyktw%3D%3D] 10.1103/PhysRevB.43.1993View Article
  15. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976). For the pure gold nanowire, the Au–Au maximum distance changed by less than 0.03 Å when the number of k-points was changed from 1 to 8View Article
  16. Perdew J, Burke K, Ernzerhof M: Phys. Rev. Lett.. 1996, 77: 3865. COI number [1:CAS:528:DyaK28XmsVCgsbs%3D] 10.1103/PhysRevLett.77.3865View Article
  17. Artacho E, Sánchez-Portal D, Ordejón P, Garcia A, Soler JM: Phys. Status Solidi B. 1999, 215: 809. COI number [1:CAS:528:DyaK1MXlvFOrtLY%3D] 10.1002/(SICI)1521-3951(199909)215:1<809::AID-PSSB809>3.0.CO;2-0View Article
  18. Rubio-Bollinger G, Bahn SR, Agrait N, Jacobsen KW, Vieira S: Phys. Rev. Lett.. 2001, 87: 26101. 10.1103/PhysRevLett.87.026101View Article
  19. G. Kresse, J. Hafner, Phys. Rev. B 47, R558 (1993); G. Kresse, J. Furthmu¨ ller, Phys. Rev. B 54, 11169 (1996)View Article
  20. J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)View Article
  21. Vanderbilt D: Phys. Rev. B. 1990, 41: 7892. 10.1103/PhysRevB.41.7892View Article
  22. da Silva EZ, Novaes FD, da Silva AJR, Fazzio A: Phys. Rev. B. 2004, 69: 115411. 10.1103/PhysRevB.69.115411View Article
  23. da Silva EZ, da Silva AJR, Fazzio A: Comput. Mat. Sci.. 2004,30(1–2):73. COI number [1:CAS:528:DC%2BD2cXjtlCjtL0%3D] 10.1016/j.commatsci.2004.01.011View Article
  24. Sanchez A, Abbet S, Heiz AU, Schneider WD, Häkkinen H, Barnett RN, Landman U: J. Phys. Chem. A. 1999, 103: 9573. COI number [1:CAS:528:DyaK1MXntFalurc%3D] 10.1021/jp9935992View Article
  25. Häkkinen H, Abbet S, Sanchez A, Heiz AU, Landman U: Angew. Chem. Int. Ed.. 2003, 42: 1297. 10.1002/anie.200390334View Article
  26. Häkkinen H, Moseler M, Landman U: Phys. Rev. Lett.. 2002, 89: 33401. 10.1103/PhysRevLett.89.033401View Article
  27. Li CZ, Sha H, Tao NJ: Phys. Rev. B. 1998, 58: 6775. COI number [1:CAS:528:DyaK1cXmtVantbc%3D] 10.1103/PhysRevB.58.6775View Article
  28. Li CZ, He X, Beogozi A, Bunch JS, Tao NJ: J. Appl. Phys. Lett.. 2000, 76: 1333. COI number [1:CAS:528:DC%2BD3cXhsV2htbw%3D] 10.1063/1.126025View Article
  29. Häkkinen H, Barnett RN, Scherbakov AG, Landman U: J. Phys. Chem. B. 1999, 103: 8814. 10.1021/jp992787pView Article
  30. Novaes FD, da Silva EZ, da Silva AJR, Fazzio A: Phys. Rev. Lett.. 2003, 90: 036101. 10.1103/PhysRevLett.90.036101View Article
  31. Rodrigues V, Ugarte D: Phys. Rev. B. 2001, 63: 073405. 10.1103/PhysRevB.63.073405View Article
  32. Smit RHM, Noat Y, Untiedt C, Lang N, Van Hemert M, van Ruitembeek JM: Nature. 2002, 419: 906. COI number [1:CAS:528:DC%2BD38Xot1Kltbs%3D] 10.1038/nature01103View Article
  33. Csonka Sz, Halbritter A, Mihaly G, Jurdik E, Shiklyarevskii OI, Speller O, van Kempen H: Phys. Rev. Lett.. 2003, 90: 116803. 10.1103/PhysRevLett.90.116803View Article
  34. Novaes FD, da Silva AJR, Fazzio A, da Silva EZ: Appl. Phys. A. 2005, 81: 1551. COI number [1:CAS:528:DC%2BD2MXhtFChsrfO] 10.1007/s00339-005-3394-yView Article
  35. Zahai H, Boggavarapu B, Wang L: J. Chem Phys.. 2004, 121: 8231. 10.1063/1.1802491View Article
  36. Legoas SB, Rodrigues V, Ugarte D, Galvão DS: Phys. Rev. Lett.. 2004, 93: 216103. 10.1103/PhysRevLett.93.216103View Article
  37. Bahn SR, Lopez N, Norskov JK, Jacobsen KW: Phys. Rev. B. 2002, 66: 081405. 10.1103/PhysRevB.66.081405View Article
  38. Novaes FD, da Silva AJR, da Silva EZ, Fazzio A: Phys. Rev. Lett.. 2006, 96: 016104. 10.1103/PhysRevLett.96.016104View Article
  39. Thijssen WHA, Marjenburgh D, Bremmer RH, van Ruitenbeek JM: Phys. Rev. Lett.. 2006, 96: 026806. COI number [1:STN:280:DC%2BD287gtFKgtg%3D%3D] 10.1103/PhysRevLett.96.026806View Article
  40. Kruger D, Fucks H, Rousseau R, Markx D, Parrinello M: Phys. Rev. Lett.. 2002, 89: 186402. 10.1103/PhysRevLett.89.186402View Article


© to the authors. 2006