The first steps of the Li‐B‐H cluster formation |
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| Authors: | Mario Vázquez‐Villavicencio Andrea Aburto Emilio Orgaz |
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| Institution: | 1. Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, CP 04510, México, D.F. México;2. Departamento de Física, Facultad de Ciencias, Universidad Nacional Autónoma de México, CP 04510, México, D.F. México |
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| Abstract: | We have theoretically investigated the formation of Li:B:H clusters from standard reactants in gas phase. Molecular electronic structure computations as well as Born‐Oppenheimer molecular dynamics have been carried out to investigate the early stages of the formation of Li:B:H clusters. We describe the thermochemical properties of the different possible reactions and the first stable structures that could initiate the growing process. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012 |
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| Keywords: | electronic structure clusters hydrogen storage hydrides |
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