Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene

Nguyen Truong Long, Truong Quoc Tuan, Do Ngoc Anh Thuy, Quoc Duy Ho, Huynh Anh Huy

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

We present the molecular dynamics (MD) simulation of the finite-size effect in 2D silicene nanoribbons (SiNRs). Five silicene nanoribbon structures were modelled with the same length and buckling, but different width sizes. All models were melted from the perfect honeycomb silicene structure and then cooled from the disordered liquid state. Structural properties such as ring sizes, radial distribution function, coordination numbers, and interatomic distances have been carefully analysed. All models’ critical melting and cooling temperature were determined via total energy per atom. We found that 2D SiNRs transition temperature is lower than the pristine silicene. Particularly, the SiNRs present a noticeable finite-size effect on nanoribbons, resulting in a domain-type structure of 4, 5, and 6-fold rings.

Original languageEnglish
Pages (from-to)655-663
Number of pages9
JournalMolecular Simulation
Volume49
Issue number7
DOIs
StatePublished - 1 Jan 2023
Externally publishedYes

Keywords

  • 2D materials
  • Silicene
  • finite-size effect
  • nanoribbon

ASJC Scopus subject areas

  • General Chemistry
  • Information Systems
  • Modeling and Simulation
  • General Chemical Engineering
  • General Materials Science
  • Condensed Matter Physics

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