Quantum-mechanical assessment of the energetics of silver decahedron nanoparticles

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/00216224:14310/20:00114460

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Quantum-mechanical assessment of the energetics of silver decahedron nanoparticles

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Quantum-mechanical assessment of the energetics of silver decahedron nanoparticles

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

Nanomaterials

ISSN

2079-4991

e-ISSN

—

Svazek periodika

10

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

15

Strana od-do

767

Kód UT WoS článku

000539577200170

EID výsledku v databázi Scopus

2-s2.0-85083725772