Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 36, Pages 19417-19423Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp02902j
Keywords
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Funding
- CAPES
- CNPq
- FAPESP [2013/09536-0]
- Center for Computational Engineering and Sciences at Unicamp through FAPESP/CEPID [2013/08293-7]
- U.S. Army Research Laboratory through Collaborative Research Alliance (CRA) for Multi Scale Multidisciplinary Modeling of Electronic Materials (MSME)
- AFOSR [FA9550-10-1-0563, FA9550-11-1-0158]
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As graphene has become one of the most important materials, there is renewed interest in other similar structures. One example is silicene, the silicon analogue of graphene. It shares some of the remarkable graphene properties, such as the Dirac cone, but presents some distinct ones, such as a pronounced structural buckling. We have investigated, through density functional based tight-binding (DFTB), as well as reactive molecular dynamics (using ReaxFF), the mechanical properties of suspended single-layer silicene. We calculated the elastic constants, analyzed the fracture patterns and edge reconstructions. We also addressed the stress distributions, unbuckling mechanisms and the fracture dependence on the temperature. We analysed the differences due to distinct edge morphologies, namely zigzag and armchair.
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