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

Sultana, Hosna; Lee, Eunseok

doi:10.1021/acs.jpcc.7b09991

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

Journal Article · 22 December 2017 · Journal of Physical Chemistry. C

DOI: https://doi.org/10.1021/acs.jpcc.7b09991 · OSTI ID:1483661

Sultana, Hosna ^[1];

^[2]

Univ. of Alabama, Huntsville, AL (United States). Optical Science and Engineering Program
Univ. of Alabama, Huntsville, AL (United States). Dept. of Mechanical and Aerospace Engineering

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.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1483661

Journal Information:: Journal of Physical Chemistry. C, Vol. 122, Issue 2; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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