Advertisement

Potentials for van der Waals Interaction in Nano-Scale Computation

Chapter
Part of the Challenges and Advances in Computational Chemistry and Physics book series (COCH, volume 9)

Abstract

Van der Waals interaction is important to the materials behavior at the nanoscale. Two potentials for van der Waals interactions in carbon, namely the Lennard-Jones potential and registry-dependent interlayer potential, are compared through graphenes and carbon nanotubes. The registry-dependent interlayer potential has stronger lattice registry effect than the Lennard-Jones potential, and agrees better with first-principles computation. However, the deformation of carbon nanotubes predicted by Lennard-Jones potential shows better agreement with experiments than that by registry-dependent interlayer potential

Keywords

van der Waals interaction Potential Computation 

REFERENCES

  1. 1.
    Chopra NG, Benedict LX, Crespi VH, Cohen ML, Louie SG, Zettl A (1995) Nature 377: 135CrossRefGoogle Scholar
  2. 2.
    Yu MF, Dyer MJ, Chen J (2001) Phys Rev B 64: 241403(R)Google Scholar
  3. 3.
    Yu MF, Dyer MJ (2001) J Appl Phys 89: 4554CrossRefGoogle Scholar
  4. 4.
    Yu MF, Kowalewski T, Ruoff RS (2001) Phys Rev Lett 86: 87CrossRefGoogle Scholar
  5. 5.
    Liu B, Yu MF, Huang Y (2004) Phys Rev B 70: 161402(R)Google Scholar
  6. 6.
    Benedict LX, Chopra NG, Cohen ML, Zettl A, Louie SG, Crespi VH (1998) Chem Phys Lett 286: 490CrossRefGoogle Scholar
  7. 7.
    Gao G, Cagin T, Goddard WA (1998) Nanotechnology 9: 184CrossRefGoogle Scholar
  8. 8.
    Xiao J, Liu B, Huang Y, Zuo J, Hwang KC, Yu MF (2007) Nanotechnology 18: 395703CrossRefGoogle Scholar
  9. 9.
    Park CJ, Kim YH, Chang KJ (1999) Phys Rev B 60: 10656CrossRefGoogle Scholar
  10. 10.
    Martel R, Schmidt T, Shea HR, Hertel T, Avouris Ph (1998) Appl Phys Lett 73: 2447CrossRefGoogle Scholar
  11. 11.
    Lu JQ, Wu J, Duan W, Liu F, Zhu BF, Gu BL (2003) Phys Rev Lett 90: 156601CrossRefGoogle Scholar
  12. 12.
    Wu J, Zang J, Larade B, Guo H, Gong XG, Liu F (2004) Phys Rev B 69: 153406CrossRefGoogle Scholar
  13. 13.
    Autumn K, Sitti M, Liang YA, Peattie AM, Hansen WR, Sponberg S, Kenny TW, Fearing R, Israelachvili JN, Full RJ (2002) Proc Natl Acad Sci USA 19: 12252CrossRefGoogle Scholar
  14. 14.
    Ge L, Sethi S, Ci L, Ajayan PM, Dhinojwala A (2007) Proc Natl Acad Sci USA 104: 10792CrossRefGoogle Scholar
  15. 15.
    Mahdavi A, Ferreira L, Sundback C, Nichol JW, Chan EP, Carter DJD, Bettinger CJ, Patanavanich S, Chignozha L, Ben-Joseph E, Galakatos A, Pryor H, Pomerantseva I, Masiakos PT, Faquin W, Zumbuehl A, Hong S, Borenstein J, Vacanti J, Langer R, Karp JM (2008) Proc Natl Acad Sci USA 105: 2307CrossRefGoogle Scholar
  16. 16.
    Girifalco LA, Hodak M, Lee RS (2000) Phys Rev B 62: 13104CrossRefGoogle Scholar
  17. 17.
    Kolmogorov AN, Crespi VH (2005) Phys Rev B 71: 235415CrossRefGoogle Scholar
  18. 18.
    Jiang YY, Zhou W, Kim T, Huang Y, Zuo JM (2008) Phys Rev B 77: 153405CrossRefGoogle Scholar
  19. 19.
    Liu B, Huang Y, Jiang H, Qu S, Hwang KC (2004) Comput Methods Appl Mech Eng 193: 1849CrossRefGoogle Scholar
  20. 20.
    Liu B, Jiang H, Huang Y, Qu S, Yu MF, Hwang KC (2005) Phys Rev B 72: 035435CrossRefGoogle Scholar
  21. 21.
    Brenner DW, Shenderova LA, Harrison JA, Stuart SJ, Ni B, Sinnott SB (2002) J Phys Condens Matter 14: 783CrossRefGoogle Scholar
  22. 22.
    Gao M, Zuo JM, Twesten RD, Petrov I, Nagahara LA, Zhang R (2003) Appl Phys Lett 82: 2703CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media B.V. 2010

Authors and Affiliations

  • J. Xiao
    • 1
  • W. Zhou
    • 2
  • Y. Huang
    • 1
    • 3
  • J.M. Zuo
    • 4
  • K.C. Hwang
    • 5
  1. 1.Department of Mechanical EngineeringNorthwestern UniversityEvanstonUSA
  2. 2.Department of Mechanical Science and EngineeringUniversity of Illinois at Urbana-ChampaignChampaignUSA
  3. 3.Department of Civil and Environmental EngineeringNorthwestern UniversityEvanstonUSA
  4. 4.Department of Materials Science and Engineering and Materials Research LaboratoryUniversity of Illinois at Urbana-ChampaignChampaignUSA
  5. 5.Department of Engineering MechanicsTsinghua UniversityBeijingChina

Personalised recommendations