2009
DOI: 10.1039/b906885f
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On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters

Abstract: We study the effects of chemical bonding on Raman scattering from benzenethiol chemisorbed on silver clusters using time-dependent density functional theory (TDDFT). Raman scattering cross sections are computed using a formalism that employs analytical derivatives of frequency-dependent electronic polarizabilities, which treats both off-resonant and resonant enhancement within the same scheme. In the off-resonant regime, Raman scattering into molecular vibrational modes is enhanced by one order of magnitude an… Show more

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Cited by 91 publications
(154 citation statements)
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(118 reference statements)
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“…Similarly the band gap calculated in the present study for benzenethiol with three gold atoms configuration is 0.75 eV whereas for similar system the value calculated by Letardi and Cleri [98] was 0.76 eV. The prediction of shrinking band gap due to adsorption is also in good agreement with the theoretical study by Saikin et al [44] for benzenethiol adsorbed on a silver cluster.…”
Section: Resultssupporting
confidence: 92%
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“…Similarly the band gap calculated in the present study for benzenethiol with three gold atoms configuration is 0.75 eV whereas for similar system the value calculated by Letardi and Cleri [98] was 0.76 eV. The prediction of shrinking band gap due to adsorption is also in good agreement with the theoretical study by Saikin et al [44] for benzenethiol adsorbed on a silver cluster.…”
Section: Resultssupporting
confidence: 92%
“…The trend in the change of bond length and change in the polarizability is consistent with other theoretical prediction [37,44].…”
Section: Resultssupporting
confidence: 91%
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