Vibrational properties of noncovalently oligothiophene-functionalized graphene nanomaterials

3rd Euro-Mediterranean Conference on Materials and Renewable Energies

材料科学;能源学

Boutahir, M.^1 ; Rahmani, A.H.^1 ; Chadli, H.^1 ; Rahmani, A.^1

Laboratoire d'Etude des Matériaux Avancés et Applications (LEM2A), Université Moulay Ismail, FSM-ESTM, BP 11201, Zitoune, Meknes

50000, Morocco^1

关键词: Bond polarizability;    Functionalized graphene;    Hybrid nanostructures;    Intermolecular potentials;    Oligothiophene derivative;    Optimum configurations;    Parallel configuration;    Vibrational properties;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/758/1/012015/pdf
DOI  :  10.1088/1742-6596/758/1/012015

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

In this paper, the non resonant Raman spectra of hybrid nanostructures obtained by confinement of oligothiophene derivatives in two sheets of graphene are calculated in the framework of spectral moments method, together with a bond-polarizability model. Minimum energy calculations are performed, using a convenient Lennard-Jones expression of the van der Waals intermolecular potential, to derive the optimum configurations of oligothiophene with graphene. Parallel configuration of thiophene molecules with respect to the graphene plane was considered.