Auxeticity of monolayer, few-layer, vdW heterostructure and ribbon penta-graphene. Issue 6 (24th January 2023)

• Record Type: Journal Article
• Authors: Ho, Viet Hung; Ho, Duc Tam; Shin, Won Ho; Kim, Sung Youb
• Is Part Of: Physical chemistry chemical physics. Volume 25:Issue 6(2023)
• Page Start: 4528
• Page End: 4541
• Publication Date: 2023-01-24
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp03275a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Using molecular statics simulations, we specifically focus on investigating the negative Poisson's ratio of the monolayer, few-layer, van der Waals, and ribbon penta-graphene. Abstract : Using molecular statics simulations, we specifically focus on investigating the negative Poisson's ratio of the monolayer, few-layer, van der Waals, and ribbon penta-graphene. As a result, we provide evidence to show that the Poisson's ratio is the combination of bond stretching and angle rotating mechanism. The auxeticity of monolayer penta-graphene is due to the dominance of bond stretching. However, the significant effect of the angle rotating mechanism causes the enhancement of the in-plane Poisson's ratio of few-layer penta-graphene. Furthermore, the elongation of interlayer bonds results in a negative out-of-plane Poisson's ratio in few-layer penta-graphene. The strong dependence of Poisson's ratio on stacking configuration and number of layers was found. We also show that the van der Waals interaction slightly enhances the auxeticity of heterostructure penta-graphene. Finally, we discuss the significant effects of warped edges on the auxeticity of penta-graphene ribbons.