Can calculated harmonic vibrational spectra rationalize the structure of TiC-based nanoparticles?-Reference-Cited by-同舟云学术

Can calculated harmonic vibrational spectra rationalize the structure of TiC-based nanoparticles?

Published:2022 Issue:2 Volume:24 Page:778-785
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Piñero Juan José¹,Kerkeni Boutheïna²³^ORCID,Viñes Francesc¹^ORCID,Bromley Stefan T.¹⁴^ORCID

Affiliation:

1. Departament de Ciència de Materials i Química Física & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, c/Martí i Franquès 1-11, 08028 Barcelona, Spain

2. Département de Physique, Laboratoire de Physique de la Matière Condensée (LPMC), Faculté des Sciences de Tunis, Université de Tunis El Manar, Campus Universitaire, 2092, Tunisia

3. ISAMM, Université de la Manouba, La Manouba 2010, Tunisia

4. Institució Catalana de Recerca i Estudis Avançats (ICREA), Passeig de Lluís Companys, 23, 08010 Barcelona, Spain

Abstract

A systematic theoretical analysis of calculated infrared spectra using density functional theory based calculations places new constraints on the interpretation of experimental spectra obtained for TiC-based nanoparticles.

Funder

Ministerio de Economía y Competitividad

Generalitat de Catalunya

Ministerio de Ciencia e Innovación

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/D1CP03406E

Reference31 articles.

1. Titanium carbide ceramic nanocrystals to enhance the physicochemical properties of natural rubber composites

2. Titanium Carbide Nanocrystals in Circumstellar Environments

3. Preparation and catalytic properties of transition metal carbides and nitrides

4. A systematic density functional theory study of the electronic structure of bulk and (001) surface of transition-metals carbides

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