Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension
Rahaman O, Mortazavi B, Dianat A, Cuniberti G, Rabczuk T (2017)
Publication Type: Journal article
Publication year: 2017
Journal
Book Volume: 1
Pages Range: 65-73
DOI: 10.1016/j.flatc.2016.12.001
Abstract
The power of polymorphism in carbon is vividly manifested by the numerous applications of carbon-based nano-materials. Ranging from environmental issues to biomedical applications, it has the potential to address many of today's dire problems. However, an understanding of the mechanism of transformation between carbon allotropes at a microscopic level is crucial for its development into highly desirable materials. In this work we report such a phase transformation between two carbon allotropes, from penta-graphene (a semiconductor) into biphenylene (a metal) under uniaxial loading. Using density functional theory we demonstrated that the phase transformation occurs through a synchronized reorganization of the carbon atoms with a simultaneous drop in energy. The results of this work confirms that penta-graphene is a meta-stable structure. On the other hand, a rigorous analysis of biphenylene suggests that it is an energetically, mechanically, dynamically and thermally stable structure, both in the form of a sheet and a tube. Its electronic structure suggests that it is metallic in both these forms. Therefore, this work unravels the possibility of phase transition in 2-D carbon systems and thereby designing nano-materials capable of altering their properties in an instant. Furthermore, heating biphenylene sheet at a high temperature (5000 K) revealed another phase transformation into a more stable hexa-graphene like structure. This proposes thermal annealing as a possible method of synthesizing one 2-D carbon allotrope from another.
Involved external institutions
Bauhaus-Universität Weimar
Germany (DE)
Tongji University / 同济大学
China (CN)
Technische Universität Dresden
Germany (DE)
Germany (DE)
Tongji University / 同济大学
China (CN)
Technische Universität Dresden
Germany (DE)
How to cite
APA:
Rahaman, O., Mortazavi, B., Dianat, A., Cuniberti, G., & Rabczuk, T. (2017). Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension. FlatChem, 1, 65-73. https://doi.org/10.1016/j.flatc.2016.12.001
MLA:
Rahaman, Obaidur, et al. "Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension." FlatChem 1 (2017): 65-73.
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