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      Does Fe2+ in olivine-based interstellar grains play any role in the formation of H2? Atomistic insights from DFT periodic simulations

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          Abstract

          The presence of Fe 2+ on interstellar silicate surfaces renders them good reservoirs of H atoms that are ready to recombine to form H 2.

          Abstract

          Using periodic DFT-D2 methods, atomistic simulations of interstellar H adsorption and H 2 formation on a (010) Fe-containing olivine surface are presented. At variance with the (010) Mg 2SiO 4 surface and key to these processes are the large Fe/H interaction energies, suggesting that olivine surfaces are good reservoirs of H atoms for subsequent recombination to form H 2.

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          B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals

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            Reparameterization of hybrid functionals based on energy differences of states of different multiplicity

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              The Interstellar Abundance of the Hydrogen Molecule. I. Basic Processes.

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                Author and article information

                Journal
                CHCOFS
                Chemical Communications
                Chem. Commun.
                Royal Society of Chemistry (RSC)
                1359-7345
                1364-548X
                2016
                2016
                : 52
                : 42
                : 6873-6876
                Affiliations
                [1 ]Departament de Química
                [2 ]Universitat Autònoma de Barcelona
                [3 ]08193 Bellaterra
                [4 ]Spain
                [5 ]Dipartimento di Chimica and NIS – Nanostructured Interfaces and Surfaces – Interdepartment Centre
                [6 ]Università degli Studi di Torino
                [7 ]10125 Torino
                [8 ]Italy
                Article
                10.1039/C6CC02313D
                2c0f0974-258e-4e67-8683-554fa98aaf13
                © 2016
                History

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