Potential models for the simulation of methane adsorption on graphene: development and CCSD(T) benchmarks

Author:

Vekeman J.12345ORCID,G. Cuesta I.12346,Faginas-Lago N.578910ORCID,Wilson J.1234,Sánchez-Marín J.1234,Sánchez de Merás A.12346ORCID

Affiliation:

1. Instituto de Ciencia Molecular

2. Parc cientifico de la Universidad de Valencia

3. E-46980 Paterna

4. Spain

5. Dipartimento di Chimica

6. Departamento de Química Física

7. Biologia e Biotecnologie

8. Università di Perugia

9. 06123 Perugia

10. Italy

Abstract

Different force fields for the graphene–CH4 system are proposed including pseudo-atom and full atomistic models.

Funder

Fondazione Cassa di Risparmio di Perugia

Horizon 2020 Framework Programme

Ministero dell’Istruzione, dell’Università e della Ricerca

Università degli Studi di Perugia

Universitat de València

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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