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Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermolecular Perturbation Theory – Application to Graphite and Graphitic Systems

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Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials

Part of the book series: Lecture Notes in Physics ((LNP,volume 795))

Abstract

In this contribution we address the theoretical underst anding of weak chemical interactions and of the van der Waals forces, in conjunction with the last developments in this area and selected applications to nanostructures. In the first section, we highlight the importance of these interactions, in physics and chemistry and also in biology, and we recall early treatments of these issues, as those by van der Waals and London. After a brief review of the existing methods to treat such interactions, we present a model based on DFT (for each van der Waals-interacting independent system) and an intermolecular perturbation theory that uses a localized orbitals basis set. We will first detail a weak overlap expansion (LCAO-S 2) as a perturbation treatment to determine the weak chemical interaction. Then we will show how to implement the van der Waals interaction in the DFT solution, from the dipolar approximation in a perturbation theory. We apply this model to a reference system for weak interactions, i.e., the interaction between two planes of graphene. In the framework of a minimal basis set that describes each independent system and the weak chemical repulsion, we show that it is necessary to take into account atomic dipole transitions involving high excited states like 3d orbitals to properly describe the van der Waals interaction. We demonstrate how the delicate balance between chemical repulsion and van der Waals attractive interaction gives the equilibrium geometry and the binding energy of the system. Moreover, as an extension of this work, we obtain the adsorption energy of a carbon nanotube on graphene, the adsorption energy of a C60 molecule on a carbon nanotube, and the energy of a C60 molecule encapsulated in a carbon nanotube. This gives us the opportunity to discuss incommensurable systems. A complete study of C60 dimers is also presented with future perspective for the study of C60 molecular crystals. We will conclude with an overview of this work, discussing interaction and transport at metal–organics interfaces from the point of view of applications in the field of molecular electronics.

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Authors and Affiliations

  1. Institut de Physique et Chimie des Matériaux de Strasbourg, 23 Rue du Loess, BP 43, F-67034, Strasbourg Cedex 2, France

    Y.J. Dappe

  2. Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Campus de Cantoblanco, 28049, Madrid, Spain

    J. Ortega & F. Flores

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  1. Y.J. Dappe
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  2. J. Ortega
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  3. F. Flores
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Correspondence to Y.J. Dappe , J. Ortega or F. Flores .

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Editors and Affiliations

  1. CNRS-UMR 7504, Université Strasbourg, rue du Loess 22, Strasbourg CX 2, 67034, France

    Carlo Massobrio

  2. CNRS-UMR 7504, Université Strasbourg, rue du Loess 22, Strasbourg CX 2, 67034, France

    Hervé Bulou

  3. CNRS-UMR 7504, Université Strasbourg, rue du Loess 22, Strasbourg CX 2, 67034, France

    Christine Goyhenex

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Dappe, Y., Ortega, J., Flores, F. (2010). Weak Chemical Interaction and van der Waals Forces: A Combined Density Functional and Intermolecular Perturbation Theory – Application to Graphite and Graphitic Systems. In: Massobrio, C., Bulou, H., Goyhenex, C. (eds) Advances in the Atomic-Scale Modeling of Nanosystems and Nanostructured Materials. Lecture Notes in Physics, vol 795. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-04650-6_2

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