Design and Prediction of a Novel Two-Dimensional Carbon Nanostructure with In-Plane Negative Poisson’s Ratio

Kun Yuan,Yan-Zhi Liu,Ren-Zhong Li,Meng-Yang Li

doi:10.1155/2019/8618159

Abstract

The intrinsic negative Poisson’s ratio effect in 2-dimensional nanomaterials have attracted a lot of research interests due to its superior mechanical properties, and new mechanisms have emerged in the nanoscale. In this paper, we designed a novel graphyne-like two-dimensional carbon nanostructure with a “butterfly” shape (GL-2D-1) and its configuration isomer with a “herring-bone” form (GL-2D-2) by means of density functional theoretical calculation and predicted their in-plane negative Poisson’s ratio effect and other mechanical properties. Both GL-2D-1 and GL-2D-2 present a significant negative Poisson’s ratio effect under different specific strains conditions. By contrast, GL-2D-2 presents a much stronger negative Poisson’s ratio effect and mechanical stability than does GL-2D-1. It is hoped that this work could be a useful structural design strategy for the development of the 2D carbon nanostructure with the intrinsic negative Poisson’s ratio.

Highlights

It is known that carbon can exist in several different structures
It is found that when m = 1, n = 1, and l = 2, the corresponding 2D structure is stable in thermodynamics; when m = 1, n = 2 and l = 2, the corresponding 2D structure is stable in a b c (a)
The following investigations and discussions about mechanic properties are based on the structure of GL-2D-1 and its configurational isomer

Summary

Introduction

It is known that carbon can exist in several different structures. The diversity of the carbon allotrope derives from its three kinds of hybridization ability, namely, sp, sp, and sp hybridizations. Two-dimensional (2D) carbon allotropes have received much attention in the last ten years due to their potential application in nanoelectronics, optoelectronics, biomaterials [16,17,18,19,20,21,22,23,24], energy storage [25], and gas separation [26]. The 2D carbon and analogous materials are not quite abundant. It deserves exploration in theory and in experiment whether there exists other 2D carbon allotropes which may be stable as a monolayer and exhibit novel properties, especially novel mechanical properties. It is likely to make important contributions to the multifunctional carbon nanomaterials

Methods

Results

Conclusion