Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection

2010 ◽  
Vol 114 (12) ◽  
pp. 4340-4353 ◽  
Author(s):  
D. Majumdar ◽  
Szczepan Roszak ◽  
Jerzy Leszczynski
Keyword(s):  
Density Functional Theory ◽  
Raman Scattering ◽  
Density Functional ◽  
Resonance Raman ◽  
Nerve Agent ◽  
Gold Clusters ◽  
Resonance Raman Scattering ◽  
Functional Theory ◽  
Supported Gold

A density functional theory and resonance Raman study of a benzotriazole dye used in surface enhanced resonance Raman scattering

2006 ◽  
Vol 789 (1-3) ◽  
pp. 59-70 ◽  
Author(s):  
Prokopis C. Andrikopoulos ◽  
Karen M. McCarney ◽  
David R. Armstrong ◽  
Rachael E. Littleford ◽  
Duncan Graham ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Raman Scattering ◽  
Density Functional ◽  
Resonance Raman ◽  
Resonance Raman Scattering ◽  
Functional Theory ◽  
Surface Enhanced ◽  
Raman Study

scholarly journals Theoretical Studies of Acrolein Hydrogenation to Propenol and Propanal on Au3 and Au5

2016 ◽  
Author(s):  
Guo-Jun Kang ◽  
Shuai He ◽  
Xue-Feng Ren
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gold Clusters ◽  
The Other ◽  
Model Systems ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Rate Determining Step ◽  
The Density Functional Theory ◽  
Supported Gold

The stepwise hydrogenation of the C=C bond and C=O group of acrolein on Au3 and Au5 model systems is investigated using the density functional theory(DFT) PW91 functional. Our results show that the C=C hydrogenation is more favorable than that of C=O bond on Au3 with the barriers of the rate-determining step being 0.35 and 0.62 eV respectively. On the other hand, the C=O reduction is preferred over the hydrogenation of the C=C bond on Au5. The corresponding barriers of the rate-determining steps are 0.45 and 0.54 eV, respectively. This demonstrated that the second hydrogenation step controls the reaction on both Au3 and Au5 for C=O and C=C hydrogenation and the C=O hydrogenation on Au5 is preferred over the hydrogenation of the C=C bond, which is helpful to address the reactivity of small size-selected supported gold clusters.

scholarly journals DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO2 Nanoparticle

Nanomaterials ◽  
2021 ◽  
Vol 11 (6) ◽  
pp. 1491
Author(s):  
Ronald L. Birke ◽  
John R. Lombardi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Raman Scattering ◽  
Density Functional ◽  
Resonance Raman ◽  
Cooh Group ◽  
Long Distance ◽  
Functional Theory ◽  
Td Dft ◽  
A Charge

Raman spectroscopy is an important method for studying the configuration of Ru bipyridyl dyes on TiO2. We studied the [Ru(II)(4,4′-COOH-2,2′-bpy)2(NCS)2)] dye (N3) adsorbed on a (TiO2)5 nanoparticle using Density Functional Theory, DFT, to optimize the geometry of the complex and to simulate normal Raman scattering, NRS, for the isolated N3 and the N3–(TiO2)5 complex. Two configurations of N3 are found on the surface both anchored with a carboxylate bridging bidentate linkage but one with the two NCS ligands directed away from the surface and one with one NSC tilted away and the other NCS interacting with the surface. Both configurations also had another –COOH group hydrogen bonded to a Ti-O dangling bond. These configurations can be distinguished from each other by Raman bands at 2104 and 2165 cm−1. The former configuration has more intense Normal Raman Scattering, NRS, on TiO2 surfaces and was studied with Time-Dependent Density Functional Theory, TD-DFT, frequency-dependent Raman simulations. Pre-resonance Raman spectra were simulated for a Metal to Ligand Charge Transfer, MLCT, excited state and for a long-distance CT transition from N3 directly to (TiO2)5. Enhancement factors for the MLCT and long-distance CT processes are around 1 × 103 and 2 × 102, respectively. A Herzberg–Teller intensity borrowing mechanism is implicated in the latter and provides a possible mechanism for the photo-injection of electrons to titania surfaces.

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