Optical nonlinearity and charge transfer analysis of pyrene adsorbed on silver: Computational and experimental investigations

Felscia, U. Reeta; Sankar, Pranitha; Philip, Reji; Mary, M. Briget

doi:10.1016/j.saa.2017.05.021

Cited by 14 publications

(7 citation statements)

References 28 publications

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“…We modeled AgNPs, using a cluster of three silver atoms (Ag 3 ), which was also optimized. This cluster has been used for several studies, including SERS spectra, and proved to be a good model for AgNPs, leading to an excellent correlation between experimental and theoretical . A total of 15 initial configurations were evaluated.…”

Section: Methodsmentioning

confidence: 99%

“…This cluster has been used for several studies, including SERS spectra, and proved to be a good model for AgNPs, leading to an excellent correlation between experimental and theoretical. [20][21][22] A total of 15 initial configurations were evaluated. Six of these configurations correspond to α-D-glucose: five of them interact with a closed triangular [33] δ COO glu 540 [34] δ C2-C1-O1 α 603 594 [33] δ CO + δ COO glu 662 651 [33] δ COO + δ COO glu 760 770 [34] δ O5-C1-O1 β 806 808 [33] δ CH glu 996 974 [33] υCO + δOCHglu 1,039 104 [35] δC1-H α 1,039 [33] υCO α + δOCHglu 1,095 1,100 [32] υ CO + υ CC + δ COH α 1,095 [33] υ CO + δ COO glu 1,108 1,112 [32] CC stretch + CCO bend α 1,176 1,150 [36] υ C-O endociclic gsa 1,209 1,202 [33] υ CO + δ COO glu 1,245 1,248 [33] δ COH + OCH glu 1,284 1,282 [33] δ OCH glu 1,307 1,310 [33] δ COH + δ OCH glu 1,339 1,349 [35] δ C-O-H α 1,330 [32] ω CH2 α 1,349 [37] δ COH + δ COH α 1,336 [36] τ (CH2) gsa 1,349 [33] δ COH + δ COH glu 1,363 1,360 [34] ω CH2 β 1,368 [38] δ CH + δ OH gsa 1,368 [32] ω CH2 + δ OCH + COH gsa 1,349 [33] δ COH + δCOHglu 1,392 1,401 [33] υ COO-antisimetric glu 1,433 1,448 [32] δ CH2, OCH β 1,450 1,455 [34] δ CH2 gsa 1,454 [32] CH2, δ OCH α 1,445 [33] δ CH2 y OCH glu…”

Section: Computational Detailsmentioning

confidence: 99%

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Surface enhancement Raman spectroscopy and density functional theory study of silver nanoparticles synthetized with d‐glucose

Fá

López–Corral

Faccio

et al. 2018

J Raman Spectroscopy

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The role of α‐ and β‐d‐glucose, and d‐gluconate anion, acting as capping agent, on silver nanoparticles (AgNPs) was evaluated using both Raman and density functional theory studies. The particles were synthetized employing glucose, as reducing and blocking agent, in alkaline conditions. Capping agents were characterized through surface enhancement Raman spectroscopy together with modeling performed using silver clusters. Several geometries were optimized, and its energies and wavenumbers were calculated for each of them. Vibration normal modes from d‐glucose isomers and d‐gluconate were obtained and compared with those reported in bibliography, showing a satisfactory correlation. Comparison between experimental and calculated frequencies reveals a preference for d‐gluconate anion acting as capping agent under the necessary presence of d‐glucose on the surface of the AgNPs. The study of energies shows a greater affinity of d‐gluconate for the silver atoms (above −1.3 eV for both geometries) than for other configurations of the glucose molecule (about −0.66 eV in the case of α‐d‐glucose).

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Section: Methodsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Surface enhancement Raman spectroscopy and density functional theory study of silver nanoparticles synthetized with d‐glucose

Fá

López–Corral

Faccio

et al. 2018

J Raman Spectroscopy

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“…[51] Molecular electrostatic potential (MEP) was used to identify the reactive sites between the LiPSs and IL molecules. [52] The binding energies of LiPSs with [S 222 ][TFSI] molecule are calculated by using the relation,…”

Section: Computational Approachmentioning

confidence: 99%

Lithium‐Sulfur Batteries with Triethylsulfonium Bis(trifluoromethane sulfonyl)imide Ionic Liquid During First Charge‐Discharge Cycling: EIS & DFT Study

Pushpa Selvi,

Nimma Elizabeth,

Sinthika

et al. 2023

Batteries & Supercaps

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With high theoretical capacity and energy density, lithium‐sulfur batteries (Li−S) have the potential to meet future energy demands including electric vehicles. Various strategies have been developed to address the challenges of Li−S batteries such as polysulfide shuttling, capacity fading, and lithium dendrite formation. By using suitable electrolyte additives, it is possible to enhance the interfacial properties of Li−S batteries and mitigate polysulfide shuttling. In the present work, an aprotic ionic liquid Triethylsulfonium bis(trifluoromethane sulfonyl)imide ([S222][TFSI]) has been used as an electrolyte additive, and the physico‐electrochemical and interfacial properties are investigated. The Li||Li cell with hybrid electrolyte shows stable interfacial resistance and the EIS study during the first discharge and charge of Li−S cell demonstrates stable charge transfer and bulk resistances which indicate the enhanced interfacial properties and the inhibition of polysulfide shuttling. The first‐principles calculations were conducted to investigate the nature of the interaction between the lithium polysulfides (LiPSs) and the [S222][TFSI] molecule. Long chain LiPSs (Li2Sx, 4<x<8) interact with [S222][TFSI] molecule via Li‐bond and hyperconjugation effect. [S222][TFSI] shows the ability to dissolve Li2S and Li2S2 precipitation at the cathode surface which can result in increased utilization of active sulfur and reduced capacity fading.

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“…Recent investigations by Inoue et al reported that the nucleation stages of Ag NPs originated from Ag 3 clusters. Over the past three decades, a large number of theoretical studies of Ag 3 clusters have provided meaningful results, which have complemented experimental studies. , …”

Section: Introductionmentioning

confidence: 99%

“…Over the past three decades, a large number of theoretical studies of Ag 3 clusters have provided meaningful results, which have complemented experimental studies. 26,27 In the current work, experimental investigations on the nonlinearity of histidine-capped silver NPs (His−Ag) using the short-pulse-excitation regime are reported. The NLO property is investigated using the open-aperture Z-scan technique (laser wavelength of 532 nm, laser-pulse duration of 5 ns, and laserpulse energy of 50 μJ).…”

Section: Introductionmentioning

confidence: 99%

Electronic and Nonlinear Optical Properties of l-Histidine on Silver: A Theoretical and Experimental Approach

Felscia¹,

Nidya²,

Sankar

2018

J. Phys. Chem. A

Self Cite

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An investigation of the electrostatic interactions between histidine and silver have been analyzed using density functional theory (DFT). Variations in the structural parameters were identified to be significant at those atoms of histidine near the silver cluster. The shifting of frontier molecular orbitals, reduction in bandgap, molecular electrostatic potential (MEP), and overlap of natural bond orbitals (NBO) between silver and histidine have been theoretically calculated. The results confirm the redistribution of charges consequent to the process of adsorption. On the basis of time-dependent density functional theory (TDDFT), two peaks were generated at 301 and 409 nm in the simulated UV-vis spectrum. Theoretical vibrational Raman analysis of the investigated molecules strongly confirms the process of adsorption. Nonlinear optical (NLO) properties are predicted by theoretical studies and confirmed experimentally via open-aperture Z-scan. The adsorption of histidine on silver enhances the NLO parameters, indicating that it is a promising candidate for NLO devices.

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Optical nonlinearity and charge transfer analysis of pyrene adsorbed on silver: Computational and experimental investigations

Cited by 14 publications

References 28 publications

Surface enhancement Raman spectroscopy and density functional theory study of silver nanoparticles synthetized with d‐glucose

Surface enhancement Raman spectroscopy and density functional theory study of silver nanoparticles synthetized with d‐glucose

Lithium‐Sulfur Batteries with Triethylsulfonium Bis(trifluoromethane sulfonyl)imide Ionic Liquid During First Charge‐Discharge Cycling: EIS & DFT Study

Electronic and Nonlinear Optical Properties of l-Histidine on Silver: A Theoretical and Experimental Approach

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