Adsorption of molecular hydrogen on coronene with a new potential energy surface

Author:

Bartolomei Massimiliano1234,Pérez de Tudela Ricardo5678ORCID,Arteaga Kilian1234,González-Lezana Tomás1234ORCID,Hernández Marta I.1234ORCID,Campos-Martínez José1234,Villarreal Pablo1234ORCID,Hernández-Rojas Javier910114ORCID,Bretón José910114,Pirani Fernando1213141516

Affiliation:

1. Instituto de Física Fundamental

2. IFF-CSIC

3. 28006 Madrid

4. Spain

5. Lehrstuhl für Theoretische Chemie

6. Ruhr-Universität Bochum

7. 44780 Bochum

8. Germany

9. Departamento de Física and IUdEA

10. Universidad de La Laguna

11. 38205 Tenerife

12. Dipartimento di Chimica

13. Biologia e Biotecnologie

14. Universitá di Perugia

15. Perugia

16. Italy

Abstract

Adsorption of molecular hydrogen on coronene studied with a new potential energy surface. Path integral Monte Carlo and basin-hopping calculations have been performed to investigate energies and structures of the corresponding (H2)N-coronene clusters.

Funder

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference85 articles.

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