Adsorption of molecular hydrogen on coronene with a new potential energy surface-Reference-Cited by-同舟云学术

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

Published:2017 Issue:38 Volume:19 Page:26358-26368
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bartolomei Massimiliano¹²³⁴,Pérez de Tudela Ricardo⁵⁶⁷⁸^ORCID,Arteaga Kilian¹²³⁴,González-Lezana Tomás¹²³⁴^ORCID,Hernández Marta I.¹²³⁴^ORCID,Campos-Martínez José¹²³⁴,Villarreal Pablo¹²³⁴^ORCID,Hernández-Rojas Javier⁹¹⁰¹¹⁴^ORCID,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

Link

http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP03819D

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