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Title: Communication: Non-additivity of van der Waals interactions between nanostructures

Abstract

Due to size-dependent non-additivity, the van der Waals interaction (vdW) between nanostructures remains elusive. Here we first develop a model dynamic multipole polarizability for an inhomogeneous system that allows for a cavity. The model recovers the exact zero- and high-frequency limits and respects the paradigms of condensed matter physics (slowly varying density) and quantum chemistry (one- and two-electron densities). We find that the model can generate accurate vdW coefficients for both spherical and non-spherical clusters, with an overall mean absolute relative error of 4%, without any fitting. Based on this model, we study the non-additivity of vdW interactions. We find that there is strong non-additivity of vdW interactions between nanostructures, arising from electron delocalization, inequivalent contributions of atoms, and non-additive many-body interactions. Furthermore, we find that the non-additivity can have increasing size dependence as well as decreasing size dependence with cluster size.

Authors:
 [1];  [2]
  1. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States)
  2. Department of Physics, Temple University, Philadelphia, Pennsylvania 19122 (United States)
Publication Date:
OSTI Identifier:
22436567
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 14; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ELECTRONS; INTERACTIONS; NANOSTRUCTURES; POLARIZABILITY; VAN DER WAALS FORCES

Citation Formats

Tao, Jianmin, and Perdew, John P. Communication: Non-additivity of van der Waals interactions between nanostructures. United States: N. p., 2014. Web. doi:10.1063/1.4897957.
Tao, Jianmin, & Perdew, John P. Communication: Non-additivity of van der Waals interactions between nanostructures. United States. doi:10.1063/1.4897957.
Tao, Jianmin, and Perdew, John P. Tue . "Communication: Non-additivity of van der Waals interactions between nanostructures". United States. doi:10.1063/1.4897957.
@article{osti_22436567,
title = {Communication: Non-additivity of van der Waals interactions between nanostructures},
author = {Tao, Jianmin and Perdew, John P.},
abstractNote = {Due to size-dependent non-additivity, the van der Waals interaction (vdW) between nanostructures remains elusive. Here we first develop a model dynamic multipole polarizability for an inhomogeneous system that allows for a cavity. The model recovers the exact zero- and high-frequency limits and respects the paradigms of condensed matter physics (slowly varying density) and quantum chemistry (one- and two-electron densities). We find that the model can generate accurate vdW coefficients for both spherical and non-spherical clusters, with an overall mean absolute relative error of 4%, without any fitting. Based on this model, we study the non-additivity of vdW interactions. We find that there is strong non-additivity of vdW interactions between nanostructures, arising from electron delocalization, inequivalent contributions of atoms, and non-additive many-body interactions. Furthermore, we find that the non-additivity can have increasing size dependence as well as decreasing size dependence with cluster size.},
doi = {10.1063/1.4897957},
journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 14,
volume = 141,
place = {United States},
year = {2014},
month = {10}
}