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Physical Review B - Condensed Matter and Materials Physics

Volumn 86, Issue 19, 2012, Pages

Adsorption of water on graphene: A van der Waals density functional study

(1) Hamada, Ikutaro a

a TOHOKU UNIVERSITY (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84870463423 PISSN: 10980121 EISSN: 1550235X Source Type: Journal
DOI: 10.1103/PhysRevB.86.195436 Document Type: Article

Times cited : (107)

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- The lattice constant of graphene was optimized using a (1×1) unit cell with a 12×12 k-point set, and the Fermi level was treated using the Mathefessel-Paxton scheme with a smearing width of 25 meV. The equilibrium lattice constant obtained with triple zeta plus polarization (TZP) [double zeta plus polarization (DZP)] is 0.2490 (0.2498) and 0.2488 (0.2496) nm for PBE and vdW-DF, respectively. The equilibrium OH bond length and HOH bond angle with TZP (DZP) are 0.1851 (0.1846) nm and 104.045 (104.593) for PBE and 0.1852 (0.1849) nm and 104.456 (104.787) for vdW-DF.
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- x equilibrium distances with PBE. It is noted that in the non-self-consistent vdW-DF, only the total energy is evaluated using the charge density self-consistently determined with PBE, and thus, the Kohn-Sham eigenvalues are evaluated with PBE. However, the band structures obtained with PBE and self-consistent vdW-DF at the same geometry are shown to be identical.
- x equilibrium distances with PBE. It is noted that in the non-self-consistent vdW-DF, only the total energy is evaluated using the charge density self-consistently determined with PBE, and thus, the Kohn-Sham eigenvalues are evaluated with PBE. However, the band structures obtained with PBE and self-consistent vdW-DF at the same geometry are shown to be identical.

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