Projects per year
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 |
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Article number | 100286 |
Journal | Carbon Trends |
Volume | 12 |
DOIs | |
Publication status | Published - Sept 2023 |
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SURFASCOPE: Surface Enhanced Spectroscopy by Second-Principles Calculations
Gonze, X., RIGNANESE, G. M., Henrard, L., Liegeois, V., COLLEU, T. & Matatu Mbengo, C.
1/10/19 → 30/09/24
Project: Research
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Equipment renewal for the Consortium des Equipements de Calcul Intensif (CECI)
Bontempi, G., Champagne, B., Geuzaine , C., RIGNANESE, G. M. & Lazzaroni, R.
1/01/22 → 31/12/23
Project: Research
Equipment
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform