Potentials for van der Waals Interaction in Nano-Scale Computation

J. Xiao, W. Zhou, Y. Huang*, J. M. Zuo, K. C. Hwang

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingChapter

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.

Original languageEnglish (US)
Title of host publicationChallenges and Advances in Computational Chemistry and Physics
PublisherSpringer
Pages323-333
Number of pages11
DOIs
StatePublished - Jan 1 2010

Publication series

NameChallenges and Advances in Computational Chemistry and Physics
Volume9
ISSN (Print)2542-4491
ISSN (Electronic)2542-4483

Keywords

  • Computation
  • Potential
  • van der Waals interaction

ASJC Scopus subject areas

  • Computer Science Applications
  • Chemistry (miscellaneous)
  • Physics and Astronomy (miscellaneous)

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  • Cite this

    Xiao, J., Zhou, W., Huang, Y., Zuo, J. M., & Hwang, K. C. (2010). Potentials for van der Waals Interaction in Nano-Scale Computation. In Challenges and Advances in Computational Chemistry and Physics (pp. 323-333). (Challenges and Advances in Computational Chemistry and Physics; Vol. 9). Springer. https://doi.org/10.1007/978-1-4020-9785-0_12