Abstract
We investigate the mechanical properties of graphane using first-principles calculations based on density functional theory (DFT) with van der Waals (vdW) interactions in DFT-D2 approach. The mechanical stability of graphane was tested with three deformation modes - armchair, zigzag, and biaxial. We find that it is safe to neglect vdW because it has little effect on the geometry (<0.4%) and the mechanical properties, including ultimate stresses (2%), ultimate strains (8.7%), in-plane stiffness (1%), and Poisson ratio (3%). Our result is helpful to estimate the effect of vdW on the mechanical properties of chemically functionalized graphane systems.
| Original language | English |
|---|---|
| Pages (from-to) | 717-721 |
| Number of pages | 5 |
| Journal | Mechanics of Advanced Materials and Structures |
| Volume | 22 |
| Issue number | 9 |
| DOIs | |
| State | Published - 2 Sep 2015 |
| Externally published | Yes |
Bibliographical note
Publisher Copyright:Copyright © Taylor & Francis Group, LLC.
Keywords
- carbon materials
- deformation and fracture
- density functional theory
- elastic properties
- high-order elastic constants
- van der Waals interactions
ASJC Scopus subject areas
- Civil and Structural Engineering
- General Mathematics
- General Materials Science
- Mechanics of Materials
- Mechanical Engineering