From owner-chemistry@ccl.net Fri Aug  3 13:47:00 2007
From: "Shrinwantu Pal paul,+,jncasr.ac.in" <owner-chemistry- -server.ccl.net>
To: CCL
Subject: CCL:G: Siesta
Message-Id: <-34869-070803133825-22129-duF2962qkoC5EMj4GI9nTw- -server.ccl.net>
X-Original-From: "Shrinwantu   Pal" <paul(!)jncasr.ac.in>
Date: Fri, 3 Aug 2007 13:38:20 -0400


Sent to CCL by: "Shrinwantu   Pal" [paul _ jncasr.ac.in]
Dear esteemed suscribers,

i am trying to figure out using siesta, how i can chemisorb different charged atoms onto MWCNTs.

after optimization, is it possible to:

see how the radial breathing modes (Raman vibrational modes) of cnt changes?
i want to do this because mulliken analysis doesnt show much of charge transfer so it is difficult to understand whether this is chemisorption or physisorption (binding energies, i know).

however ur expert suggestions regarding how i can use other softwares (adf/gaussian) to interpret this problem will be very helpful.

also,

can anyone lend me some light as to how i can perform some other calculations to understand physi/chemisorption of either neutral/charged species onto CNTs(like maybe TDDFT?) ?

Thanks,

Shrinwantu Pal
TSU
JNCASR
Bangalore, India