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@article{1693316,
author = {Polsterová, Svatava and Friák, Martin and Všianská, Monika and Šob, Mojmír},
article_location = {Basel},
article_number = {4},
doi = {http://dx.doi.org/10.3390/nano10040767},
keywords = {nanoparticles; thermodynamics; silver; decahedron; excess energy; ab initio calculations},
language = {eng},
issn = {2079-4991},
journal = {Nanomaterials},
title = {Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles},
url = {https://doi.org/10.3390/nano10040767},
volume = {10},
year = {2020}
}
TY - JOUR
ID - 1693316
AU - Polsterová, Svatava - Friák, Martin - Všianská, Monika - Šob, Mojmír
PY - 2020
TI - Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles
JF - Nanomaterials
VL - 10
IS - 4
SP - 1-15
EP - 1-15
PB - MDPI
SN - 20794991
KW - nanoparticles
KW - thermodynamics
KW - silver
KW - decahedron
KW - excess energy
KW - ab initio calculations
UR - https://doi.org/10.3390/nano10040767
L2 - https://doi.org/10.3390/nano10040767
N2 - We present a quantum-mechanical study of silver decahedral nanoclusters and nanoparticles containing from 1 to 181 atoms in their static atomic configurations corresponding to the minimum of the ab initio computed total energies. Our thermodynamic analysis compares T = 0 K excess energies (without any excitations) obtained from a phenomenological approach, which mostly uses bulk-related properties, with excess energies from ab initio calculations of actual nanoclusters/nanoparticles. The phenomenological thermodynamic modeling employs (i) the bulk reference energy, (ii) surface energies obtained for infinite planar (bulk-related) surfaces and (iii) the bulk atomic volume. We show that it can predict the excess energy (per atom) of nanoclusters/nanoparticles containing as few as 7 atoms with the error lower than 3%. The only information related to the nanoclusters/nanoparticles of interest, which enters the phenomenological modeling, is the number of atoms in the nanocluster/nanoparticle, the shape and the crystallographic orientation(s) of facets. The agreement between both approaches is conditioned by computing the bulk-related properties with the same computational parameters as in the case of the nanoclusters/nanoparticles but, importantly, the phenomenological approach is much less computationally demanding. Our work thus indicates that it is possible to substantially reduce computational demands when computing excess energies of nanoclusters and nanoparticles by ab initio methods.
ER -
POLSTEROVÁ, Svatava, Martin FRIÁK, Monika VŠIANSKÁ a Mojmír ŠOB. Quantum-Mechanical Assessment of the Energetics of Silver Decahedron Nanoparticles. \textit{Nanomaterials}. Basel: MDPI, 2020, roč.~10, č.~4, s.~1-15. ISSN~2079-4991. Dostupné z: https://dx.doi.org/10.3390/nano10040767.
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