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Title: Elucidating the Formation Mechanisms of Silver Nanoparticles from a Comprehensive Simulation Based on First-Principles Calculations

Abstract

The nucleation and growth of silver nanoparticles are modeled and simulated based on first-principles calculations. The formation energy of single-crystal and multiply twinned particles is calculated to elucidate the thermodynamic properties of particles and modeled as a function of geometric parameters. On the basis of the calculated formation energy and the molecular collision theory, Kinetic Monte Carlo simulations are performed to trace the formation process of silver nanoparticles. In particular, the temporal change of size distribution and morphology are obtained and used to elucidate the governing mechanism in each stage of the formation process. It is demonstrated that the formation process is separated into four phases depending on the power-law time dependence of the particle formation and they are characterized by the size difference between coalescent particles. The temperature dependence of size distribution and morphology is also studied to elucidate the underlying mechanisms. The findings are compared with classical theories quantitatively and a strategy to control the morphology of silver nanoparticles is discussed.

Authors:
 [1]; ORCiD logo [2]
+ Show Author Affiliations
  1. Univ. of Alabama, Huntsville, AL (United States). Optical Science and Engineering Program
  2. Univ. of Alabama, Huntsville, AL (United States). Dept. of Mechanical and Aerospace Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1483661
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 122; Journal Issue: 2; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Sultana, Hosna, and Lee, Eunseok. Elucidating the Formation Mechanisms of Silver Nanoparticles from a Comprehensive Simulation Based on First-Principles Calculations. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b09991.
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Sultana, Hosna, & Lee, Eunseok. Elucidating the Formation Mechanisms of Silver Nanoparticles from a Comprehensive Simulation Based on First-Principles Calculations. United States. https://doi.org/10.1021/acs.jpcc.7b09991
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Sultana, Hosna, and Lee, Eunseok. Fri . "Elucidating the Formation Mechanisms of Silver Nanoparticles from a Comprehensive Simulation Based on First-Principles Calculations". United States. https://doi.org/10.1021/acs.jpcc.7b09991. https://www.osti.gov/servlets/purl/1483661.
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@article{osti_1483661,
title = {Elucidating the Formation Mechanisms of Silver Nanoparticles from a Comprehensive Simulation Based on First-Principles Calculations},
author = {Sultana, Hosna and Lee, Eunseok},
abstractNote = {The nucleation and growth of silver nanoparticles are modeled and simulated based on first-principles calculations. The formation energy of single-crystal and multiply twinned particles is calculated to elucidate the thermodynamic properties of particles and modeled as a function of geometric parameters. On the basis of the calculated formation energy and the molecular collision theory, Kinetic Monte Carlo simulations are performed to trace the formation process of silver nanoparticles. In particular, the temporal change of size distribution and morphology are obtained and used to elucidate the governing mechanism in each stage of the formation process. It is demonstrated that the formation process is separated into four phases depending on the power-law time dependence of the particle formation and they are characterized by the size difference between coalescent particles. The temperature dependence of size distribution and morphology is also studied to elucidate the underlying mechanisms. The findings are compared with classical theories quantitatively and a strategy to control the morphology of silver nanoparticles is discussed.},
doi = {10.1021/acs.jpcc.7b09991},
journal = {Journal of Physical Chemistry. C},
number = 2,
volume = 122,
place = {United States},
year = {Fri Dec 22 00:00:00 EST 2017},
month = {Fri Dec 22 00:00:00 EST 2017}
}
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Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
https://doi.org/10.1021/acs.jpcc.7b09991
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Cited by: 2 works
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Figures / Tables:

Figure 1 Figure 1: Illustration for a few single-crystal and icosahedron silver particles among the ones used in this study. The dashed area indicates the interface between twinned crystals in icosahedrons.
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    Table I (p. 9)table
    Table II (p. 10)table
    Figure 4 (p. 11)figure
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