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The van der Waals coefficients between carbon nanostructures and small molecules: A time-dependent density functional theory study

J. Chem. Phys. 131, 164708 (2009); doi:10.1063/1.3256238

Published 30 October 2009

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C. Kamal,1 T. K. Ghanty,2 Arup Banerjee,3 and Aparna Chakrabarti1
1Semiconductor Laser Section, Raja Ramanna Centre for Advanced Technology, Indore 452013, India
2Theoretical Chemistry Section, Chemistry Group, Bhabha Atomic Research Centre, Mumbai 400085, India
3Laser Physics Application Division, Raja Ramanna Centre for Advanced Technology, Indore 452013, India
We employ all-electron ab initio time-dependent density functional theory based method to calculate the long-range dipole-dipole dispersion coefficient, namely, the van der Waals (vdW) coefficient (C6) between fullerenes and finite-length carbon nanotubes as well as between these structures and different small molecules. Our aim is to accurately estimate the strength of the long-range vdW interaction in terms of the C6 coefficients between these systems and also compare these values as a function of shape and size. The dispersion coefficients are obtained via Casimir–Polder relation. The calculations are carried out with the asymptotically correct exchange-correlation potential—the statistical average of orbital potential. It is observed from our calculations that the C6 coefficients of the carbon nanotubes increase nonlinearly with length, which implies a much stronger vdW interaction between the longer carbon nanostructures compared with the shorter ones. Additionally, it is found that the values of C6 and polarizability are about 40%–50% lower for the carbon cages when compared with the results corresponding to the quasi-one-dimensional nanotubes with equivalent number of atoms. From our calculations of the vdW coefficients between the small molecules and the carbon nanostructures, it is observed that for H2, the C6 value is much larger compared with that of He. It is found that the rare gas atoms have very low values of vdW coefficient with the carbon nanostructures. In contrast, it is found that other gas molecules, including the ones that are environmentally important, possess much higher C6 values. Carbon tetrachloride as well as chlorine molecule show very high C6 values with themselves as well as with the carbon nanostructures. This is due to the presence of the weakly bound seven electrons in the valence state for the halogen atoms, which makes these compounds much more polarizable compared with the others. ©2009 American Institute of Physics
History: Received 21 July 2009; accepted 8 October 2009; published 30 October 2009
Permalink: http://link.aip.org/link/?JCPSA6/131/164708/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 73.22.-f
    Electronic structure of nanoscale materials
  • 61.48.De
    Structure of carbon nanotubes, boron nanotubes and closely related graphite-like systems
  • YEAR: 2009

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0021-9606 (print)   1089-7690 (online)
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