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Metamorphosis in carbon network: From penta-graphene to biphenylene under uniaxial tension

O. Rahaman, B. Mortazavi, A. Dianat, G. Cuniberti, and T. Rabczuk

FlatChem 1, 65 (2017)

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.

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doi absolute link10.1016/j.flatc.2016.12.001
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