Title of article
On the use of the BLYP functional for the DFT calculation of graphite–hydrogen systems
Author/Authors
Alexiadis، نويسنده , , Alessio and Kassinos، نويسنده , , Stavros، نويسنده ,
Issue Information
روزنامه با شماره پیاپی سال 2010
Pages
2
From page
307
To page
308
Abstract
This letter focuses on a possible pitfall that can occur in the DFT calculation of graphite–hydrogen interactions under tokamaks conditions. Calculations based on the BLYP functional, in fact, result in a stable –C2H3 group that other functionals (OLYP, XLYP, PBE and BP) do not confirm.
Journal title
Journal of Nuclear Materials
Serial Year
2010
Journal title
Journal of Nuclear Materials
Record number
1363900
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