Structural Characteristics of Graphane-Type C and BN Nanostructures by Periodic Local MP2 Approach

Jukka T. Tanskanen*, Lorenzo Maschio, Antti J. Karttunen, Mikko Linnolahti, Tapani A. Pakkanen

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

8 Citations (Scopus)

Abstract

The structural characteristics of fully-hydrogenated carbon and boron nitride mono- and multilayer slabs, together with nanotubes derived from the slabs, are investigated mainly by means of periodic local second-order MollerPlesset perturbation (LMP2) calculations and the results are compared with HartreeFock (HF), density functional theory (DFT), and dispersion function-augmented DFT (DFT-D) obtained ones. The investigated systems are structurally analogous to (111) and (110) slabs of diamond, where the hydrogenated (111) slab of diamond corresponds to the experimentally known graphane. Multilayering of monolayers and nanotubes is energetically favorable at the LMP2 level for both C and BN, while HF and DFT are not able to reproduce this behavior for CH systems. The work highlights the importance of utilizing methods capable of properly describing weak interactions in the investigation of dispersively-bound systems such as the multilayered graphanes and the corresponding nanotubes.

Original languageEnglish
Pages (from-to)2361-2367
Number of pages7
JournalChemPhysChem
Volume13
Issue number9
DOIs
Publication statusPublished - 18 Jun 2012
MoE publication typeA1 Journal article-refereed

Keywords

  • ab initio calculations
  • density functional calculations
  • graphane
  • hydrogenation
  • nanostructures
  • BORON-NITRIDE NANOTUBES
  • DUAL BASIS-SETS
  • CARBON NANOTUBES
  • AB-INITIO
  • ELECTRONIC-PROPERTIES
  • CRYSTALS
  • GRAPHENE
  • MICROTUBULES
  • HYDROGEN

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