A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface.

  • V P Pershina
  • Published 2016 in Physical chemistry chemical physics : PCCP

Abstract

Relativistic periodic calculations of adsorption energies of group-12 elements Hg and Cn and group-14 elements Pb and Fl on a hydroxylated (001) α-quartz surface at different adsorbate coverage have been performed using the ADF-BAND program. Results for the (4 × 4) supercell, being in good agreement with gas-phase chromatography experimental data for… (More)
DOI: 10.1039/c6cp02253g

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Cite this paper

@article{Pershina2016ARP, title={A relativistic periodic DFT study on interaction of superheavy elements 112 (Cn) and 114 (Fl) and their homologs Hg and Pb, respectively, with a quartz surface.}, author={V P Pershina}, journal={Physical chemistry chemical physics : PCCP}, year={2016}, volume={18 26}, pages={17750-6} }