Subject: Request: DFT methods for silica nanoparticles

From: Steven Kirk <Steven.Kirk^at^htu.se>
Date: Sat, 19 Feb 2005 14:11:34 +0100

Hello,

I'm interested in simulating the detailed charge density distribution on 
the surface of growing silica nanoparticles (~ 3-10 nm). I'm hoping that 
this will be possible using DFT/pseudopotential approaches: the 
potential number of atoms considered in such a simulation is quite high, 
I know. I would be very grateful if anyone on this list could advise me 
on the best techniques for such simulations.

I would prefer not to have to move to using empirical potentials just to 
make the calculation tractable. My main interest is having a reliable 
charge density distribution, with a view to investigations of the 
topology of the chage density distribution on the surface of the 
nanoparticles.

I may also need to consider surface reconstructions and atomic 
substitutions in the future, so techniques that might allow a realistic 
model of these phenomena are also of interest to me.

Any advice would be very gratefully recieved,

Steve Kirk
-- 
Dr. Steven R. Kirk          <Steven.Kirk^at^htu.se, S.R.Kirk^at^physics.org>
Dept. of Computer Science, TMD               http://taconet.webhop.org
Univ. of Trollhattan/Uddevalla   Ph: +46 520 475318 Fax:+46 520 475399
P.O. Box 957 Trollhattan 461 29 SWEDEN