A practical post-Hartree-Fock approach describing open-shell metal cluster-support interactions. Application to Cu 3 adsorption on benzene/coronene.

Autor: Krupka KM; Institute of Fundamental Physics (AbinitSim Unit ABINITFOT Group), Consejo Superior de Investigaciones Científicas (CSIC) Madrid Spain Pilar.deLara.Castells@csic.es., Krzemińska A; Institute of Physics, Lodz University of Technology ul. Wolczanska 219 90-924 Lodz Poland., de Lara-Castells MP; Institute of Fundamental Physics (AbinitSim Unit ABINITFOT Group), Consejo Superior de Investigaciones Científicas (CSIC) Madrid Spain Pilar.deLara.Castells@csic.es.

Publikováno v: RSC advances [RSC Adv] 2024 Oct 02; Vol. 14 (43), pp. 31348-31359. Date of Electronic Publication: 2024 Oct 02 (Print Publication: 2024).

Stability and Reversible Oxidation of Sub-Nanometric Cu 5 Metal Clusters: Integrated Experimental Study and Theoretical Modeling.

Autor: Buceta D; Department of Physical Chemistry, Nanomag Laboratory, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain., Huseyinova S; Department of Physical Chemistry, Nanomag Laboratory, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain., Cuerva M; Department of Physical Chemistry, Nanomag Laboratory, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain., Lozano H; Department of Physical Chemistry, Nanomag Laboratory, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain., Giovanetti LJ; Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Dto. de Química, Facultad de Ciencias Exactas, UNLP and CONICET, Diag. 113 y 64., 1900, La Plata, Argentina., Ramallo-López JM; Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Dto. de Química, Facultad de Ciencias Exactas, UNLP and CONICET, Diag. 113 y 64., 1900, La Plata, Argentina., López-Caballero P; Instituto de Física Fundamental (AbinitSim Unit), CSIC, Serrano 123, 28006, Madrid, Spain., Zanchet A; Instituto de Física Fundamental (AbinitSim Unit), CSIC, Serrano 123, 28006, Madrid, Spain., Mitrushchenkov AO; MSME, Univ Gustave Eiffel, UPEC, CNRS, 77454, Marne-la-Vallée, France., Hauser AW; Institute of Experimental Physics, Graz University of Technology, Petersgasse 16, 8010, Graz, Austria., Barone G; Department of Biological, Chemical and Pharmaceutical Sciences and Technologies, University of Palermo, 90128, Palermo, Italy., Huck-Iriart C; Laboratorio de Cristalografía Aplicada, Escuela de Ciencia y Tecnología, Universidad Nacional de San Martín (UNSAM), Campus Miguelete, 25 de Mayo y Francia, 1650, San Martín, Provincia, Buenos Aires, Argentina.; ALBA Synchrotron Light Source, Carrer de la Llum 2-26, 08290, Cerdanyola del Vallès, Barcelona, Spain., Escudero C; ALBA Synchrotron Light Source, Carrer de la Llum 2-26, 08290, Cerdanyola del Vallès, Barcelona, Spain., Hernández-Garrido JC; Department of Material Science and Metallurgic Engineering and Inorganic Chemistry, Faculty of Science, University of Cádiz, 11510, Puerto Real, Cádiz, Spain., Calvino JJ; Department of Material Science and Metallurgic Engineering and Inorganic Chemistry, Faculty of Science, University of Cádiz, 11510, Puerto Real, Cádiz, Spain., López-Haro M; Department of Material Science and Metallurgic Engineering and Inorganic Chemistry, Faculty of Science, University of Cádiz, 11510, Puerto Real, Cádiz, Spain., de Lara-Castells MP; Instituto de Física Fundamental (AbinitSim Unit), CSIC, Serrano 123, 28006, Madrid, Spain., Requejo FG; Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Dto. de Química, Facultad de Ciencias Exactas, UNLP and CONICET, Diag. 113 y 64., 1900, La Plata, Argentina., López-Quintela MA; Department of Physical Chemistry, Nanomag Laboratory, Universidad de Santiago de Compostela, 15782, Santiago de Compostela, Spain.

Publikováno v: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2023 Sep 01; Vol. 29 (49), pp. e202301517. Date of Electronic Publication: 2023 Jul 07.

Carbon vacancy-assisted stabilization of individual Cu 5 clusters on graphene. Insights from ab initio molecular dynamics.

Autor: Carroll LL; Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa. lyudmila.moskaleva@gmail.com., Moskaleva LV; Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa. lyudmila.moskaleva@gmail.com., de Lara-Castells MP; Institute of Fundamental Physics (AbinitSim Unit), Consejo Superior de Investigaciones Científicas (CSIC), E-28006 Madrid, Spain. Pilar.deLara.Castells@csic.es.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 Jun 15; Vol. 25 (23), pp. 15729-15743. Date of Electronic Publication: 2023 Jun 15.

Meta-stability through intermolecular interactions protecting the identity of atomic metal clusters: ab initio evidences in (Cu 5 -Cu 5 ) n ( n < 3) cases.

Autor: Fernández B; Department of Physical Chemistry, University of Santiago de Compostela, E-15782 Santiago de Compostela, Spain. berta.fernandez@usc.es., de Lara-Castells MP; Institute of Fundamental Physics (AbinitSim Unit), Consejo Superior de Investigaciones Científicas (CSIC), E-28006 Madrid, Spain. Pilar.deLara.Castells@csic.es.

Publikováno v: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2022 Nov 18; Vol. 24 (44), pp. 26992-26997. Date of Electronic Publication: 2022 Nov 18.

First-principles modelling of the new generation of subnanometric metal clusters: Recent case studies.

Autor: de Lara-Castells MP; Instituto de Física Fundamental (AbinitSim Unit), CSIC, Serrano 123, 28006 Madrid, Spain. Electronic address: Pilar.deLara.Castells@csic.es.

Publikováno v: Journal of colloid and interface science [J Colloid Interface Sci] 2022 Apr 15; Vol. 612, pp. 737-759. Date of Electronic Publication: 2022 Jan 04.