Protomene: A new carbon allotrope

Francesco Delodovici; Nicola Manini; Richard S. Wittman; Daniel S. Choi; Mohamed Al Fahim; Larry A. Burchfield

doi:10.1016/j.carbon.2017.10.069

Protomene: A new carbon allotrope

Francesco Delodovici, Nicola Manini, Richard S. Wittman, Daniel S. Choi, Mohamed Al Fahim, Larry A. Burchfield

Mechanical & Nuclear Engineering

Research output: Contribution to journal › Article › peer-review

30 Scopus citations

Abstract

We introduce a new carbon allotrope named protomene. Its crystal structure is hexagonal, with a fully-relaxed primitive cell involving 48 atoms. Of these, 12 atoms have the potential to switch hybridization between sp2 and sp3, forming dimers. By means of DFT simulations, we have identified the equilibrium structure of protomene, and estimate that it is 2% less bound than diamond. We have also estimated the amplitude of its direct band gap to be 3 eV, and predicted the X-ray diffraction pattern and phonon modes.

Original language	British English
Pages (from-to)	574-579
Number of pages	6
Journal	Carbon
Volume	126
DOIs	https://doi.org/10.1016/j.carbon.2017.10.069
State	Published - Jan 2018

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abstract = "We introduce a new carbon allotrope named protomene. Its crystal structure is hexagonal, with a fully-relaxed primitive cell involving 48 atoms. Of these, 12 atoms have the potential to switch hybridization between sp2 and sp3, forming dimers. By means of DFT simulations, we have identified the equilibrium structure of protomene, and estimate that it is 2% less bound than diamond. We have also estimated the amplitude of its direct band gap to be 3 eV, and predicted the X-ray diffraction pattern and phonon modes.",

author = "Francesco Delodovici and Nicola Manini and Wittman, {Richard S.} and Choi, {Daniel S.} and {Al Fahim}, Mohamed and Burchfield, {Larry A.}",

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T2 - A new carbon allotrope

AU - Delodovici, Francesco

AU - Manini, Nicola

AU - Wittman, Richard S.

AU - Choi, Daniel S.

AU - Al Fahim, Mohamed

AU - Burchfield, Larry A.

PY - 2018/1

Y1 - 2018/1

N2 - We introduce a new carbon allotrope named protomene. Its crystal structure is hexagonal, with a fully-relaxed primitive cell involving 48 atoms. Of these, 12 atoms have the potential to switch hybridization between sp2 and sp3, forming dimers. By means of DFT simulations, we have identified the equilibrium structure of protomene, and estimate that it is 2% less bound than diamond. We have also estimated the amplitude of its direct band gap to be 3 eV, and predicted the X-ray diffraction pattern and phonon modes.

AB - We introduce a new carbon allotrope named protomene. Its crystal structure is hexagonal, with a fully-relaxed primitive cell involving 48 atoms. Of these, 12 atoms have the potential to switch hybridization between sp2 and sp3, forming dimers. By means of DFT simulations, we have identified the equilibrium structure of protomene, and estimate that it is 2% less bound than diamond. We have also estimated the amplitude of its direct band gap to be 3 eV, and predicted the X-ray diffraction pattern and phonon modes.

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SN - 0008-6223

VL - 126

SP - 574

EP - 579

JO - Carbon

JF - Carbon

ER -

Protomene: A new carbon allotrope

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