From owner-chemistry@ccl.net Sat Mar 3 17:22:00 2012 From: "partha kundu partha1kundu*gmail.com" To: CCL Subject: CCL: SERS calculation Message-Id: <-46415-120302231520-31371-eHfa3kw6oqYy1fFTFAObag..server.ccl.net> X-Original-From: partha kundu Content-Type: multipart/alternative; boundary=f46d043bdb76942ea704ba4ef06c Date: Sat, 3 Mar 2012 09:44:32 +0530 MIME-Version: 1.0 Sent to CCL by: partha kundu [partha1kundu|gmail.com] --f46d043bdb76942ea704ba4ef06c Content-Type: text/plain; charset=ISO-8859-1 Dear Prof. Patrik, Thanks for your suggestion. I will go through your paper carefully and may ask you doubts if I have. Thanks and regards. Partha P. Kundu PhD student Light Scattering Laboratory Chemistry & Physics of Materials Unit Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR), Bangalore, 560064 INDIA Phone +91 80 2208 2811/2853 (Lab) On Fri, Mar 2, 2012 at 7:47 PM, Patrik Johansson patrikj]-[fy.chalmers.se < owner-chemistry:+:ccl.net> wrote: > Dear Partha, > > You can to some extent, but it all depends on the answers you would like > if you also need larger Ag-clusters, include extra fields > or treat the time-dependence explicitly etc > Some starting points (admittedly some of it is my own work - that probably > is the more simplistic and less accurate): > > - Morton and Jensen, JACS 2009, 131, 4090. > - Sun et al., J. Raman Spec. 2008, 39, 402. > - Jensen, Zhao, Schatz, JPC C 2007, 111, 4756. > - Johansson, PCCP 2005, 7, 475. > - Bjerneld, Single Molecules 2000, 1, 239. > > /Patrik > > --- > Patrik Johansson > Prof., MPA-APP (Chalmers), MPA-N2PMB (GU) > Applied Physics > Chalmers University of Technology > SWEDEN > > > partha kundu partha1kundu:+:gmail.com skrev 2012-03-02 11:40: > > > Dear All, > I want to calculate SERS for some molecule.Can I just add some Ag atom > close to the molecule, optimize its structure and calculate Raman in usual > way to get its SERS, or I need to consider something special? Kindly help. > Thanks in advance. > Partha > > --f46d043bdb76942ea704ba4ef06c Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Prof. Patrik,
Thanks for your suggestion. I will go through your pa= per carefully and may ask you doubts if I have.
Thanks and regards.
Partha P. Kundu
PhD student
Light Scattering Laboratory=
Chemistry & Physics of Materials Unit
Jawaharlal Nehru Centre for Ad= vanced Scientific Research (JNCASR), Bangalore,=A0 560064 INDIA
Phone +9= 1 80 2208 2811/2853 (Lab)


On Fri, Mar 2, 2012 at 7:47 PM, Patrik J= ohansson patrikj]-[fy.chalmers.se <owner-chemist= ry:+:ccl.net> wrote:
=20 =20 =20
Dear Partha,

You can to some extent, but it all depends on the answers you would like if you also need larger Ag-clusters, include extra fields
or treat the time-dependence explicitly etc
Some starting points (admittedly some of it is my own work - that probably is the more simplistic and less accurate):

- Morton and Jensen, JACS 2009, 131, 4090.
- Sun et al., J. Raman Spec. 2008, 39, 402.
- Jensen, Zhao, Schatz, JPC C 2007, 111, 4756.
- Johansson, PCCP 2005, 7, 475.
- Bjerneld, Single Molecules 2000, 1, 239.

/Patrik
---
Patrik Johansson
Prof., MPA-APP (Chalmers), MPA-N2PMB (GU)
Applied Physics
Chalmers University of Technology
SWEDEN

partha kundu partha1kundu:+:gmail.com skrev 2012-03-02 11:40:
=20
Dear All,
I want to calculate SERS for some molecule.Can I just add some Ag atom close to the molecule, optimize its structure and calculate Raman in usual way to get its SERS, or I need to consider something special? Kindly help.
Thanks in advance.
Partha

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