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

Abstract

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.

PACS

71.15.-m 71.15.Fv 71.15.Nc

[140]

Declarations

Acknowledgments

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: zacarias@ifi.unicamp.br

Authors’ Affiliations

(1)
Instituto de Física “Gleb Wataghin”, UNICAMP
(2)
Instituto de Física, USP

References

  1. Landman U, et al.: Phys. Rev. Lett.. 1996, 77: 1362. COI number [1:CAS:528:DyaK28XltVejtr4%3D] 10.1103/PhysRevLett.77.1362View ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  3. Ohnishi H, Kondo Y, Takayanagi K: Nature. 1998, 395: 780. COI number [1:CAS:528:DyaK1cXmvFOmsLk%3D] 10.1038/27399View ArticleGoogle Scholar
  4. Rodrigues V, Ugarte D: Phys. Rev. B. 2001, 63: 073405. 10.1103/PhysRevB.63.073405View ArticleGoogle Scholar
  5. Landman U, et al.: Science. 1990, 248: 454. COI number [1:CAS:528:DyaK3cXkt12rtbY%3D] 10.1126/science.248.4954.454View ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  7. Hohenberg P, Kohn W: Phys. Rev.. 1964, 136: 864B. 10.1103/PhysRev.136.B864View ArticleGoogle Scholar
  8. Kohn W: Rev. Mod. Phys.. 1999, 71: 1253. COI number [1:CAS:528:DC%2BD3cXkslWhsw%3D%3D] 10.1103/RevModPhys.71.1253View ArticleGoogle Scholar
  9. Mehl MJ, Papaconstantopoulos DA: Phys. Rev. B. 1996, 54: 4519. COI number [1:CAS:528:DyaK28Xlt1aitL8%3D] 10.1103/PhysRevB.54.4519View ArticleGoogle Scholar
  10. Kirchhoff F, et al.: Phys. Rev. B. 2001, 63: 195101. 10.1103/PhysRevB.63.195101View ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  13. Kohn W, Sham LJ: Phys. Rev.. 1965, 140: 1133A. 10.1103/PhysRev.140.A1133View ArticleGoogle Scholar
  14. Troullier N, Martins JL: Phys. Rev. B. 1991, 43: 1993. COI number [1:CAS:528:DyaK3MXovVyktw%3D%3D] 10.1103/PhysRevB.43.1993View ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  18. Rubio-Bollinger G, Bahn SR, Agrait N, Jacobsen KW, Vieira S: Phys. Rev. Lett.. 2001, 87: 26101. 10.1103/PhysRevLett.87.026101View ArticleGoogle Scholar
  19. G. Kresse, J. Hafner, Phys. Rev. B 47, R558 (1993); G. Kresse, J. Furthmu¨ ller, Phys. Rev. B 54, 11169 (1996)View ArticleGoogle Scholar
  20. J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)View ArticleGoogle Scholar
  21. Vanderbilt D: Phys. Rev. B. 1990, 41: 7892. 10.1103/PhysRevB.41.7892View ArticleGoogle Scholar
  22. da Silva EZ, Novaes FD, da Silva AJR, Fazzio A: Phys. Rev. B. 2004, 69: 115411. 10.1103/PhysRevB.69.115411View ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  25. Häkkinen H, Abbet S, Sanchez A, Heiz AU, Landman U: Angew. Chem. Int. Ed.. 2003, 42: 1297. 10.1002/anie.200390334View ArticleGoogle Scholar
  26. Häkkinen H, Moseler M, Landman U: Phys. Rev. Lett.. 2002, 89: 33401. 10.1103/PhysRevLett.89.033401View ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  29. Häkkinen H, Barnett RN, Scherbakov AG, Landman U: J. Phys. Chem. B. 1999, 103: 8814. 10.1021/jp992787pView ArticleGoogle Scholar
  30. Novaes FD, da Silva EZ, da Silva AJR, Fazzio A: Phys. Rev. Lett.. 2003, 90: 036101. 10.1103/PhysRevLett.90.036101View ArticleGoogle Scholar
  31. Rodrigues V, Ugarte D: Phys. Rev. B. 2001, 63: 073405. 10.1103/PhysRevB.63.073405View ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  35. Zahai H, Boggavarapu B, Wang L: J. Chem Phys.. 2004, 121: 8231. 10.1063/1.1802491View ArticleGoogle Scholar
  36. Legoas SB, Rodrigues V, Ugarte D, Galvão DS: Phys. Rev. Lett.. 2004, 93: 216103. 10.1103/PhysRevLett.93.216103View ArticleGoogle Scholar
  37. Bahn SR, Lopez N, Norskov JK, Jacobsen KW: Phys. Rev. B. 2002, 66: 081405. 10.1103/PhysRevB.66.081405View ArticleGoogle Scholar
  38. Novaes FD, da Silva AJR, da Silva EZ, Fazzio A: Phys. Rev. Lett.. 2006, 96: 016104. 10.1103/PhysRevLett.96.016104View ArticleGoogle Scholar
  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 ArticleGoogle Scholar
  40. Kruger D, Fucks H, Rousseau R, Markx D, Parrinello M: Phys. Rev. Lett.. 2002, 89: 186402. 10.1103/PhysRevLett.89.186402View ArticleGoogle Scholar

Copyright

© to the authors. 2006