A theoretical indicator of transition-metal nanoclusters applied in the carbon nanotube nucleation process: a DFT study-Reference-Cited by-同舟云学术

A theoretical indicator of transition-metal nanoclusters applied in the carbon nanotube nucleation process: a DFT study

Published:2020 Issue:2 Volume:49 Page:492-503
ISSN:1477-9226
Container-title:Dalton Transactions
language:en
Short-container-title:Dalton Trans.

Author:

Peraça Carina S. T.¹²³⁴,Nagurniak Glaucio R.¹²³⁴^ORCID,Orenha Renato P.⁵⁶⁷⁴^ORCID,Parreira Renato L. T.⁵⁶⁷⁴^ORCID,Piotrowski Maurício J.¹²³⁴^ORCID

Affiliation:

1. Department of Physics

2. Federal University of Pelotas

3. Pelotas

4. Brazil

5. Núcleo de Pesquisas em Ciências Exatas e Tecnológicas

6. Universidade de Franca

7. Franca

Abstract

The center of gravity of the occupied d-states for nanoclusters is obtained as a good indicator to reveal the best candidates to the interaction with the carbon nanotubes.

Funder

Fundação de Amparo à Pesquisa do Estado do Rio Grande do Sul

Fundação de Amparo à Pesquisa do Estado de São Paulo

Conselho Nacional de Desenvolvimento Científico e Tecnológico

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2020/DT/C9DT04272E

Reference65 articles.

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

4. Quantum Mechanical Studies of Large Metal, Metal Oxide, and Metal Chalcogenide Nanoparticles and Clusters

5. Bimetallic nanoparticles—novel materials for chemical and physical applications

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