SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands

E. A. Carrasco Flores; M. M. Campos Vallette; R. E.C. Clavijo; P. Leyton; G. Díaz F.; R. Koch

doi:10.1016/j.vibspec.2004.03.005

SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands

E. A. Carrasco Flores, M. M. Campos Vallette, R. E.C. Clavijo, P. Leyton, G. Díaz F., R. Koch

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

Abstract

The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of the adsorbate on silver clusters can be compared with the experimental results obtained in surface-enhanced Raman scattering (SERS). A good agreement is found between the model computation of the vibrational spectrum of the adsorbate and the experimental SERS.

Original language	English
Pages (from-to)	153-160
Number of pages	8
Journal	Vibrational Spectroscopy
Volume	37
Issue number	2
DOIs	https://doi.org/10.1016/j.vibspec.2004.03.005
State	Published - 17 Mar 2005
Externally published	Yes

Keywords

6-Nitrochrysene
Ag metal islands
SERS spectrum and DFT calculation

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10.1016/j.vibspec.2004.03.005

Cite this

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title = "SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands",

abstract = "The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of the adsorbate on silver clusters can be compared with the experimental results obtained in surface-enhanced Raman scattering (SERS). A good agreement is found between the model computation of the vibrational spectrum of the adsorbate and the experimental SERS.",

keywords = "6-Nitrochrysene, Ag metal islands, SERS spectrum and DFT calculation",

author = "{Carrasco Flores}, {E. A.} and {Campos Vallette}, {M. M.} and Clavijo, {R. E.C.} and P. Leyton and {D{\'i}az F.}, G. and R. Koch",

note = "Funding Information: Authors acknowledge projects 1010867 and 7010867 from FONDECYT for financial support. RK acknowledges generous allocation of computer time at the Norddeutscher Verbund f{\"u}r Hoch- und H{\"o}chstleistungsrechnen (HLRN), Hannover, Berlin and at the Hochschulrechenzentrum, Universit{\"a}t Oldenburg. GDF acknowledges project 010203 from DGI Universidad de Playa Ancha.",

year = "2005",

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doi = "10.1016/j.vibspec.2004.03.005",

language = "English",

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journal = "Vibrational Spectroscopy",

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T1 - SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands

AU - Carrasco Flores, E. A.

AU - Campos Vallette, M. M.

AU - Clavijo, R. E.C.

AU - Leyton, P.

AU - Díaz F., G.

AU - Koch, R.

N1 - Funding Information: Authors acknowledge projects 1010867 and 7010867 from FONDECYT for financial support. RK acknowledges generous allocation of computer time at the Norddeutscher Verbund für Hoch- und Höchstleistungsrechnen (HLRN), Hannover, Berlin and at the Hochschulrechenzentrum, Universität Oldenburg. GDF acknowledges project 010203 from DGI Universidad de Playa Ancha.

PY - 2005/3/17

Y1 - 2005/3/17

N2 - The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of the adsorbate on silver clusters can be compared with the experimental results obtained in surface-enhanced Raman scattering (SERS). A good agreement is found between the model computation of the vibrational spectrum of the adsorbate and the experimental SERS.

AB - The interaction of 6-nitrochrysene with silver clusters has been modelled by using density functional theory calculations DFT. The chemical adsorption through the nitro group and the corresponding molecular orientation of the adsorbate on silver clusters can be compared with the experimental results obtained in surface-enhanced Raman scattering (SERS). A good agreement is found between the model computation of the vibrational spectrum of the adsorbate and the experimental SERS.

KW - 6-Nitrochrysene

KW - Ag metal islands

KW - SERS spectrum and DFT calculation

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DO - 10.1016/j.vibspec.2004.03.005

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VL - 37

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EP - 160

JO - Vibrational Spectroscopy

JF - Vibrational Spectroscopy

IS - 2

ER -

SERS spectrum and DFT calculations of 6-nitrochrysene on silver islands

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Keywords

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