title: Comparative investigation of pure and mixed rare gas atoms on coronene molecules.
abstract: Clusters formed by the combination of rare gas (RG) atoms of He, Ne, Ar, and Kr on coronene have been investigated by means of a basin-hopping algorithm and path integral Monte Carlo calculations at T = 2 K. Energies and geometries have been obtained and the role played by the specific RG-RG and RG-coronene interactions on the final results is analysed in detail. Signatures of diffuse behavior of the He atoms on the surface of the coronene are in contrast with the localization of the heavier species, Ar and Kr. The observed coexistence of various geometries for Ne suggests the motion of the RG atoms on the multi-well potential energy surface landscape offered by the coronene. Therefore, the investigation of different clusters enables a comparative analysis of localized versus non-localized features. Mixed Ar-He-coronene clusters have also been considered and the competition of the RG atoms to occupy the docking sites on the molecule is discussed. All the obtained information is crucial to assess the behavior of coronene, a prototypical polycyclic aromatic hydrocarbon clustering with RG atoms at a temperature close to that of interstellar medium, which arises from the critical balance of the interactions involved.
authors.affiliation: Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid, Spain.
authors.forename: Rocío
authors.initials: R
authors.lastname: Rodríguez-Cantano
authors.affiliation: Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid, Spain.
authors.forename: Massimiliano
authors.initials: M
authors.lastname: Bartolomei
authors.affiliation: Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid, Spain.
authors.forename: Marta I
authors.initials: MI
authors.lastname: Hernández
authors.affiliation: Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid, Spain.
authors.forename: José
authors.initials: J
authors.lastname: Campos-Martínez
authors.affiliation: Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid, Spain.
authors.forename: Tomás
authors.identifier: 0000000300105219
authors.initials: T
authors.lastname: González-Lezana
authors.affiliation: Instituto de Física Fundamental, IFF-CSIC, Serrano 123, 28006 Madrid, Spain.
authors.forename: Pablo
authors.identifier: 0000000347109268
authors.initials: P
authors.lastname: Villarreal
authors.affiliation: Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany.
authors.forename: Ricardo
authors.identifier: 0000000203146983
authors.initials: R
authors.lastname: Pérez de Tudela
authors.affiliation: Dipartimento di Chimica, Biologia e Biotecnologie, Universitá di Perugia, 06123 Perugia, Italy.
authors.forename: Fernando
authors.initials: F
authors.lastname: Pirani
authors.affiliation: Departamento de Física and IUdEA, Universidad de La Laguna, 38205 Tenerife, Spain.
authors.forename: Javier
authors.initials: J
authors.lastname: Hernández-Rojas
authors.affiliation: Departamento de Física and IUdEA, Universidad de La Laguna, 38205 Tenerife, Spain.
authors.forename: José
authors.identifier: 0000000326372876
authors.initials: J
authors.lastname: Bretón