Toward size-dependent thermodynamics of nanoparticles from quantum chemical calculations of small atomic clusters: a case study of (B2O3)n-Reference-Cited by-同舟云学术

Toward size-dependent thermodynamics of nanoparticles from quantum chemical calculations of small atomic clusters: a case study of (B₂O₃)_n

Published:2022 Issue:21 Volume:24 Page:13130-13148
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Loukhovitski Boris I.¹²^ORCID,Pelevkin Alexey V.¹³^ORCID,Sharipov Alexander S.¹²^ORCID

Affiliation:

1. Central Institute of Aviation Motors, Aviamotornaya 2, Moscow 111116, Russia

2. Joint Institute for High Temperatures of the Russian Academy of Sciences, Izhorskaya 13 Bldg. 2, Moscow 125412, Russia

3. Prokhorov General Physics Institute of the Russian Academy of Sciences, Vavilova 38, Moscow 119991, Russia

Abstract

A method for obtaining temperature-dependent thermodynamics of arbitrary-sized particles from DFT calculations of the small clusters via extrapolation of the basic underlying properties rather than the thermodynamic functions themselves.

Funder

Russian Science Foundation

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP01672A

Reference206 articles.

1. Structural properties of nanoclusters: Energetic, thermodynamic, and kinetic effects

2. Nanoalloys: From Theory to Applications of Alloy Clusters and Nanoparticles

3. Quantum chemical treatments of metal clusters

4. Synthesis and catalytic properties of metal nanoparticles: Size, shape, support, composition, and oxidation state effects

5. Where macro meets micro

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