Quantum-mechanical assessment of the energetics of silver decahedron nanoparticles

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F20%3A00524119" target="_blank" >RIV/68081723:_____/20:00524119 - isvavai.cz</a>

Alternative codes found

RIV/00216224:14310/20:00114460

Result on the web

<a href="https://www.mdpi.com/2079-4991/10/4/767" target="_blank" >https://www.mdpi.com/2079-4991/10/4/767</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/nano10040767" target="_blank" >10.3390/nano10040767</a>

Result language

angličtina

Original language name

Quantum-mechanical assessment of the energetics of silver decahedron nanoparticles

Original language description

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.

Czech name

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Czech description

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Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

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OECD FORD branch

20303 - Thermodynamics

Project

Result was created during the realization of more than one project. More information in the Projects tab.

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2020

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Nanomaterials

ISSN

2079-4991

e-ISSN

—

Volume of the periodical

10

Issue of the periodical within the volume

4

Country of publishing house

CH - SWITZERLAND

Number of pages

15

Pages from-to

767

UT code for WoS article

000539577200170

EID of the result in the Scopus database

2-s2.0-85083725772