The study of resonance Raman scattering spectrum on the surface of Cu nanoparticles with ultraviolet excitation and density functional theory

2007 ◽  
Vol 67 (3-4) ◽  
pp. 767-771 ◽  
Author(s):  
Li-Ping Ding ◽  
Yan Fang
Keyword(s):  
Density Functional Theory ◽  
Raman Scattering ◽  
Density Functional ◽  
Resonance Raman ◽  
Raman Scattering Spectrum ◽  
Cu Nanoparticles ◽  
Resonance Raman Scattering ◽  
Functional Theory ◽  
Ultraviolet Excitation ◽  
Scattering Spectrum

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

Anomalous lattice vibrations of monolayer MoS2 probed by ultraviolet Raman scattering

2015 ◽  
Vol 17 (22) ◽  
pp. 14561-14568 ◽  
Author(s):  
Hsiang-Lin Liu ◽  
Huaihong Guo ◽  
Teng Yang ◽  
Zhidong Zhang ◽  
Yasuaki Kumamoto ◽  
...  
Keyword(s):  
Raman Scattering ◽  
Laser Excitation ◽  
Double Resonance ◽  
Resonance Raman ◽  
Lattice Vibrations ◽  
Raman Scattering Spectrum ◽  
Monolayer Mos2 ◽  
Scattering Process ◽  
Resonance Raman Scattering ◽  
Scattering Spectrum

Raman scattering spectrum of monolayer MoS2 shows anomalous enhanced peaks from 500 to 900 cm−1 for the 354 nm laser excitation, which can be explained by the double resonance Raman scattering process.

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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