On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters

Saikin, Semion K.; Olivares‐Amaya, Roberto; Rappoport, Dmitrij; Stopa, M.; Aspuru‐Guzik, Alán

doi:10.1039/b906885f

Cited by 91 publications

(154 citation statements)

References 67 publications

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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%

“…For a similar molecule, Pyridine, Arenas et al [95] found experimentally that the modes at 410, 598, 1204 and 1573 cm -1 shows the strongest dependence on the electrode potential. The theoretical TDDFT simulation for benzenethiol adsorbed on silver cluster shows similar trend [44] which is in agreement with current simulation results.…”

Section: Resultssupporting

confidence: 90%

“…The Becke-Perdew (BP86) XC-potential [91,92] and a triple-polarized slater type (TZP) basis set from the ADF basis set library were used in our simulation. The validity of using DFT and ADF for quantum mechanical SERS calculation has already been proven by many researchers [37][38][39][40][41][42][43][44][45][46][47][48].…”

Section: Computational Approach and Detailsmentioning

confidence: 98%

“…In this context, it is increasingly important to understand the microscopic nature of SERS using first principle modeling [43]. It is now widely believed that the chemical bonding effects in SERS can be simulated just by considering the local environment of a molecule which is also consistent with the adatom model [26,44]. The adatom model assumes that the atomic-scale roughness features determine the hot spots on a metal surface and invariably discount the electromagnetic enhancement due to the excitation of surface plasmons in the metal as well as the effect of interference between the chemical and the electromagnetic mechanism if any.…”

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confidence: 99%

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Metal−Molecule Schottky Junction Effects in Surface Enhanced Raman Scattering

2010

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We propose a complementary interpretation of the mechanism responsible for the strong enhancement observed in Surface Enhanced Raman Scattering (SERS). The effect of a strong static local electric field due to Schottky barrier at the metal-molecule junction on SERS is systematically investigated. The study provides a viable explanation to the low repeatability of SERS experiments as well as the Raman peak shifts as observed in SERS and raw Raman spectra. It was found that strong electrostatic build-in field at the metal-molecule junction along specific orientations can result in 2-4 more orders of enhancement in SERS.

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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%

Section: Resultssupporting

confidence: 90%

Section: Computational Approach and Detailsmentioning

confidence: 98%

mentioning

confidence: 99%

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Metal−Molecule Schottky Junction Effects in Surface Enhanced Raman Scattering

2010

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Broadband Nanoscale Surface‐Enhanced Raman Spectroscopy by Multiresonant Nanolaminate Plasmonic Nanocavities on Vertical Nanopillars

Nie

Zhao

Nam

et al. 2022

Adv Funct Materials

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Surface-enhanced Raman spectroscopy (SERS) has become a sensitive detection technique for biochemical analysis. Despite significant research efforts, most SERS substrates consisting of single-resonant plasmonic nanostructures on the planar surface suffer from limitations of narrowband SERS operation and unoptimized nano-bio interface with living cells. Here, it is reported that nanolaminate plasmonic nanocavities on 3D vertical nanopillar arrays can support a broadband SERS operation with large enhancement factors (>10 6 ) under laser excitations at 532, 633, and 785 nm. The multi-band Raman mapping measurements show that nanolaminate plasmonic nanocavities on vertical nanopillar arrays exhibit broadband uniform SERS performance with diffraction-limited resolution at a single nanopillar footprint. By selective exposure of embedded plasmonic hotspots in individual metal-insulatormetal (MIM) nanogaps, nanoscale broadband SERS operation at the single MIM nanocavity level with visible and near-infrared (vis-NIR) excitations is demonstrated. Numerical studies reveal that nanolaminate plasmonic nanocavities on vertical nanopillars can support multiple hybridized plasmonic modes to concentrate optical fields across a broadband wavelength range from 500 to 900 nm at the nanoscale.

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From Fundamental toward Applied SERS: Shared Principles and Divergent Approaches

Balčytis

Nishijima

Krishnamoorthy

et al. 2018

Advanced Optical Materials

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Over more than 40 years since its discovery, surface‐enhanced Raman scattering/spectroscopy (SERS) has attracted substantial attention as a tool for fundamental research in surface science and for potential analytical sensing applications. This review aims to concisely summarize the essential principles of both the physical and chemical processes underlying Raman signal enhancement, as well as elements of the broader field of plasmonics that are most relevant to SERS. In order to make sense of the overwhelming variety of SERS platforms that are reported, the fabrication, properties, and operational principles of enhancing substrates are given particular attention here in the context of specific application requirements. While the high spatial precision of lithographic techniques has helped to improve the understanding of plasmonic platforms, their prohibitive cost has encouraged the exploration of more facile fabrication methods for more widespread adoption of SERS. Selected examples are introduced to illustrate common themes that recur in fundamental studies, analytical applications, and efforts to produce stable, affordable, and robust SERS sensing platforms.

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On the chemical bonding effects in the Raman response: Benzenethiol adsorbed on silver clusters

Cited by 91 publications

References 67 publications

Metal−Molecule Schottky Junction Effects in Surface Enhanced Raman Scattering

Metal−Molecule Schottky Junction Effects in Surface Enhanced Raman Scattering

Broadband Nanoscale Surface‐Enhanced Raman Spectroscopy by Multiresonant Nanolaminate Plasmonic Nanocavities on Vertical Nanopillars

From Fundamental toward Applied SERS: Shared Principles and Divergent Approaches

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