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

NT Long and TQ Tuan and DA Thuy and QD Ho and HA Huy, MOLECULAR SIMULATION, 49, 655-663 (2023).

DOI: 10.1080/08927022.2023.2184182

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.

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