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Significant nonlinear-optical switching capacity in atomic clusters built from silicon and lithium: A combined ab initio and density functional study

Authors

  • Panaghiotis Karamanis,

    Corresponding author
    1. Equipe de Chimie Physique, IPREM Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Matériaux (IPREM) UMR 5254. Hélioparc Pau Pyrénées 2 avenue du Président Angot, PAU Cedex 09, France
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  • Nicolás Otero,

    1. Equipe de Chimie Physique, IPREM Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Matériaux (IPREM) UMR 5254. Hélioparc Pau Pyrénées 2 avenue du Président Angot, PAU Cedex 09, France
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  • Claude Pouchan,

    1. Equipe de Chimie Physique, IPREM Institut des Sciences Analytiques et de Physico-chimie pour l'Environnement et les Matériaux (IPREM) UMR 5254. Hélioparc Pau Pyrénées 2 avenue du Président Angot, PAU Cedex 09, France
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  • Juan José Torres,

    1. Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República, Santiago, Chile
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  • William Tiznado,

    1. Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República, Santiago, Chile
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  • Aggelos Avramopoulos,

    1. Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, Athens, Greece
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  • Manthos G. Papadopoulos

    1. Institute of Organic and Pharmaceutical Chemistry, National Hellenic Research Foundation, Athens, Greece
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  • FOHI approach [see Refs. [34-36]] is an atomic partitioning method based on the idea of Hirshfeld [see Ref. [34]], that is, the use diffuse boundaries resembling, as much as possible, the isolated atom densities but including the influence of the other atoms.

Abstract

Starting from a hypothetical but fundamental charge/discharge sequence, the topic of nonlinear optical switching in atomic clusters built from silicon and alkali metals is opened up. The outcomes presented in this work, obtained with ab initio methods of exceptional predictive capabilities, offer strong evidences that sizable hyperpolarizability contrasts between neutral and charged alkali metal doped cluster forms might be simultaneously accomplished. The observed switching procedure involves redox polyatomic clusters formed by Si atoms. These centers function as electron acceptors at the ground state and as electron donors at the excited states facilitating low energy charge transfer transitions upon electronic excitation. © 2014 Wiley Periodicals, Inc.

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