How to calculate charge difference along the axis perpendicular to the surface

SRKC Sharma Yamijala sharma... at gmail.com
Mon Jun 30 11:21:16 UTC 2014


Dear CP2K community,

I have been performing DFT calculations on gold clusters when physisorbed
on graphene surface. *I need to calculate the charge difference along the
Z-axis* (i.e. along the axis perpendicular to the surface of the graphene
surface) for comparing my results with that of the results published in the
below paper (They have used Espresso for calculating it).

Could any one suggest how to do it?

PAPER: http://pubs.acs.org/doi/abs/10.1021/ja109663g (figures 2c, 2f of the
paper)

Thanking you in adavance,
Sincerely,
Sharma.

P. S.: *I have already calculated the electron density difference maps to
show the charge transfer from the graphene to the cluster.* I just want the
charge difference along the z-axis (may be by averaging the charge along
the xy-plane).






********************************************************
*Chaitanya Sharma,*
*Prof. Bala and Prof. Pati'*s groups,
Chemistry and Physics Materials unit,
JNCASR, BANGLORE,
Lab:: (080-2208) 2581, 2809
https://sites.google.com/site/sharmasrkcyamijala/
*********************************************************
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