Molecular dynamics study of the finite-size effect in 2D nanoribbon silicene. Issue 7 (3rd May 2023)

• Record Type: Journal Article
• Authors: Long, Nguyen Truong; Tuan, Truong Quoc; Thuy, Do Ngoc Anh; Ho, Quoc Duy; Huy, Huynh Anh
• Is Part Of: Molecular simulation. Volume 49:Issue 7(2023)
• Page Start: 655
• Page End: 663
• Publication Date: 2023-05-03
• Subjects: Silicene -- 2D materials -- nanoribbon -- finite-size effect; Molecular dynamics -- Computer simulation -- Periodicals; Statistical mechanics -- Computer simulation -- Periodicals; 539.6
• DOI: 10.1080/08927022.2023.2184182
• Languages: English
• ISSNs: 0892-7022

Abstract

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.