On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study

Rafael Alencar Rocha; Renato Batista Dos Santos; Luiz Antonio Ribeiro Júnior; Acrisio Lins Aguiar

doi:10.1007/s00894-021-04918-7

On the Stabilization of Carbynes Encapsulated in Penta-Graphene Nanotubes: a DFT Study

J Mol Model. 2021 Oct 11;27(11):318. doi: 10.1007/s00894-021-04918-7.

Authors

Rafael Alencar Rocha¹, Renato Batista Dos Santos², Luiz Antonio Ribeiro Júnior³, Acrisio Lins Aguiar⁴

Affiliations

¹ Institute of Physics, University of Brasília, Brasília, 70910-900, Brazil.
² Federal Institute for Education, Science, and Technology Baiano, Senhor do Bonfim, Bahia, 48.970-000, Brazil.
³ Institute of Physics, University of Brasília, Brasília, 70910-900, Brazil. ribeirojr@unb.br.
⁴ Department of Physics, Federal University of Piauí, Teresina, Piauí, Brazil.

PMID: 34633553
DOI: 10.1007/s00894-021-04918-7

Abstract

We carried out density functional theory calculations to investigate the electronic and structural properties of linear carbon chains (carbynes) encapsulated in armchair and zigzag penta-graphene (PGNT) nanotubes. Results showed that PGNTs-wrapped carbyne can present negative formation energies that tend to stabilize that encapsulated carbon chains. These chains were stabilized in their cumulene and polyyne forms, with slight dependence on tube diameter. As a general trend, the PGNT band structures are kept almost unchanged upon carbyne encapsulation. This finding indicates weak orbital interactions between the PGNT and the carbyne. No net charge was found in chains encapsulated on zigzag PGNTs. Schematic representation of a carbyne encapsulated in a pentagraphene nanotube.

Keywords: Carbynes; Encapsulation; Nanotubes; Penta-graphene.

Abstract

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