Calculation of tip-enhanced Raman spectra of carbon nanostructures

Mayada Fadel; Luc Henrard; Vincent Meunier

doi:10.1016/j.cartre.2023.100286

Calculation of tip-enhanced Raman spectra of carbon nanostructures

Mayada Fadel, Luc Henrard, Vincent Meunier

Namur Institute of Structured Matter

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Abstract

An efficient semiempirical computational methodology is developed for the simulation of Tip-Enhanced Raman Spectroscopy (TERS), by combining the discrete-dipole approximation (DDA), the bond polarizability model (BPM), and density functional theory (DFT) to describe the vibrational properties of the material system. The method is illustrated for C₆₀ whose TERS spectra are determined for different frequencies of incident illumination and for different tip shapes. The information on the local properties of the structure is correlated with the computed TERS signature, which is obtained by scanning the tip over the molecule. The method is versatile and is found to have a modest computational cost while allowing one to highlight the main features differentiating TERS from conventional Raman spectroscopy.

Original language	English
Article number	100286
Journal	Carbon Trends
Volume	12
DOIs	https://doi.org/10.1016/j.cartre.2023.100286
Publication status	Published - Sept 2023

Funding

MF and VM acknowledge the support of the Focus Center at Rensselaer Polytechnic Institute , a NYS Department of Economic Development award (No. A21-0125-002 and RPI designation A50634.2326 ). LH acknowledges the support of the ARC (Actions de recherche concertées) research project No. 19/24-102 SURFASCOPE.

Funders	Funder number
NYS Department of Economic Development	A50634.2326, A21-0125-002
Rensselaer Polytechnic Institute
Automotive Research Center	19/24-102 SURFASCOPE
Automotive Research Center

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10.1016/j.cartre.2023.100286

Fadel_Henrard_Meunier_Calculation-of-tip-enhanced-Raman-spectra-of-carbon-nanostructrures_CarbonTrends_23Final published version, 2.15 MBLicence: CC BY-NC-ND

Cite this

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abstract = "An efficient semiempirical computational methodology is developed for the simulation of Tip-Enhanced Raman Spectroscopy (TERS), by combining the discrete-dipole approximation (DDA), the bond polarizability model (BPM), and density functional theory (DFT) to describe the vibrational properties of the material system. The method is illustrated for C60 whose TERS spectra are determined for different frequencies of incident illumination and for different tip shapes. The information on the local properties of the structure is correlated with the computed TERS signature, which is obtained by scanning the tip over the molecule. The method is versatile and is found to have a modest computational cost while allowing one to highlight the main features differentiating TERS from conventional Raman spectroscopy.",

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AB - An efficient semiempirical computational methodology is developed for the simulation of Tip-Enhanced Raman Spectroscopy (TERS), by combining the discrete-dipole approximation (DDA), the bond polarizability model (BPM), and density functional theory (DFT) to describe the vibrational properties of the material system. The method is illustrated for C60 whose TERS spectra are determined for different frequencies of incident illumination and for different tip shapes. The information on the local properties of the structure is correlated with the computed TERS signature, which is obtained by scanning the tip over the molecule. The method is versatile and is found to have a modest computational cost while allowing one to highlight the main features differentiating TERS from conventional Raman spectroscopy.

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Calculation of tip-enhanced Raman spectra of carbon nanostructures

Abstract

Funding

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Equipment renewal for the Consortium des Equipements de Calcul Intensif (CECI)

SURFASCOPE: Surface Enhanced Spectroscopy by Second-Principles Calculations

High Performance Computing Technology Platform

Cite this

Calculation of tip-enhanced Raman spectra of carbon nanostructures

Abstract

Funding

Access to Document

Other files and links

Fingerprint

Projects

Equipment renewal for the Consortium des Equipements de Calcul Intensif (CECI)

SURFASCOPE: Surface Enhanced Spectroscopy by Second-Principles Calculations

Equipment

High Performance Computing Technology Platform

Cite this