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

Fingerprint

Lennard-Jones potential
Carbon Nanotubes
interlayers
Carbon nanotubes
carbon nanotubes
interactions
Carbon
nanotubes
carbon
Experiments

Keywords

  • Computation
  • Potential
  • van der Waals interaction

ASJC Scopus subject areas

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

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

Potentials for van der Waals Interaction in Nano-Scale Computation. / Xiao, J.; Zhou, W.; Huang, Y.; Zuo, J. M.; Hwang, K. C.

Challenges and Advances in Computational Chemistry and Physics. Springer, 2010. p. 323-333 (Challenges and Advances in Computational Chemistry and Physics; Vol. 9).

Research output: Chapter in Book/Report/Conference proceedingChapter

TY - CHAP

T1 - Potentials for van der Waals Interaction in Nano-Scale Computation

AU - Xiao, J.

AU - Zhou, W.

AU - Huang, Y.

AU - Zuo, J. M.

AU - Hwang, K. C.

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N2 - 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.

AB - 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.

KW - Computation

KW - Potential

KW - van der Waals interaction

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