Dear Hao,
the (ab initio calculated) interlayer distance between graphite
planes is ~ 3.34 Å,
while the value of the unit cell in the direction of the stacking of
the layers is twice the interlayer distance, that is ~6.67 Å.
See, for instance PRB 1991 vo 43 p. 4579.
All the best,
Zeila
On 4 Apr 2008, at 14:11, Ren Hao wrote:
Dear all,
I'm trying to relax the geometry structure of graphite. The
intralayer structures are ok, but the best interlayer distance I
got is about 7.5 angstrom, which is ~12% larger than the
experimental value(6.7 Ang).
PBE functional and DZP basis for carbon is used in the calculation.
Is there anyone has some suggestions on the calculation of van der
Walls interactions between graphite layers?
I would appreciate any help and advice!
--
Hao Ren
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Dr. Zeila Zanolli
Université Catholique de Louvain (UCL)
Unité Physico-Chimie et de Physique des Matériaux (PCPM)
Place Croix du Sud, 1 (Boltzmann)
B-1348 Louvain-la-Neuve, Belgium
Phone: +32 (0)10 47 3501
Mobile: +32 (0)487 556699
Fax: +32 (0)10 47 3452
e-mail: [EMAIL PROTECTED]
web: http://www.nano2hybrids.net/
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