CCL:G: Siesta

From: "Shrinwantu Pal" <paul(!)jncasr.ac.in>
Subject: CCL:G: Siesta
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