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Title: Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential

Abstract

Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard–Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.

Authors:
 [1];  [2];  [3];  [1];  [4]
  1. Univ. of Mainz (Germany)
  2. Univ. of Akron, OH (United States); Univ. of Chicago, IL (United States)
  3. Univ. of Colorado, Boulder, CO (United States)
  4. Univ. of Akron, OH (United States); Univ. of Colorado, Boulder, CO (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science (SC); US Department of the Navy, Office of Naval Research (ONR); National Science Foundation (NSF)
OSTI Identifier:
1565675
Grant/Contract Number:  
AC02-06CH11357; AC05-00OR22725
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal Issue: 1; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY

Citation Formats

Geada, Isidro Lorenzo, Ramezani-Dakhel, Hadi, Jamil, Tariq, Sulpizi, Marialore, and Heinz, Hendrik. Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential. United States: N. p., 2018. Web. doi:10.1038/s41467-018-03137-8.
Geada, Isidro Lorenzo, Ramezani-Dakhel, Hadi, Jamil, Tariq, Sulpizi, Marialore, & Heinz, Hendrik. Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential. United States. doi:10.1038/s41467-018-03137-8.
Geada, Isidro Lorenzo, Ramezani-Dakhel, Hadi, Jamil, Tariq, Sulpizi, Marialore, and Heinz, Hendrik. Mon . "Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential". United States. doi:10.1038/s41467-018-03137-8. https://www.osti.gov/servlets/purl/1565675.
@article{osti_1565675,
title = {Insight into induced charges at metal surfaces and biointerfaces using a polarizable Lennard–Jones potential},
author = {Geada, Isidro Lorenzo and Ramezani-Dakhel, Hadi and Jamil, Tariq and Sulpizi, Marialore and Heinz, Hendrik},
abstractNote = {Metallic nanostructures have become popular for applications in therapeutics, catalysts, imaging, and gene delivery. Molecular dynamics simulations are gaining influence to predict nanostructure assembly and performance; however, instantaneous polarization effects due to induced charges in the free electron gas are not routinely included. Here we present a simple, compatible, and accurate polarizable potential for gold that consists of a Lennard–Jones potential and a harmonically coupled core-shell charge pair for every metal atom. The model reproduces the classical image potential of adsorbed ions as well as surface, bulk, and aqueous interfacial properties in excellent agreement with experiment. Induced charges affect the adsorption of ions onto gold surfaces in the gas phase at a strength similar to chemical bonds while ions and charged peptides in solution are influenced at a strength similar to intermolecular bonds. The proposed model can be applied to complex gold interfaces, electrode processes, and extended to other metals.},
doi = {10.1038/s41467-018-03137-8},
journal = {Nature Communications},
number = 1,
volume = 9,
place = {United States},
year = {2018},
month = {2}
}

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