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 language | English |
|---|---|
| Pages (from-to) | 2361-2367 |
| Number of pages | 7 |
| Journal | ChemPhysChem |
| Volume | 13 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 18 Jun 2012 |
| MoE publication type | A1 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