Issue 33, 2024

A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring

Abstract

In this study, we report a novel monoclinic phase of carbon that contains 4+5+6+7+8 member rings in P21/m symmetry, identified by applying the stochastic surface walking method combined with high dimensional neural network potentials. We demonstrate that this phase possesses lower energy than graphite above 21.5 GPa. The phonon spectra show that this structure is stable under ambient pressure. This phase is a super hard material with a shear hardness as high as 81.9 GPa while it possesses an indirect band gap of 3.16 eV. The energy barrier of graphite to the Y phase is 0.27 eV, slightly higher than that of the hexagonal diamond (0.21 eV) in a similar phase transition mechanism. Two types of thermodynamically stable interfaces can be formed with the hexagonal diamond (HD), namely (001)Y//(100)HD, [100]Y//[010]HD and (001)Y//(001)HD, [010]Y//[001]HD. Although the discrete bulk Y phase is hard to synthesize, a faulted structure between HD is possible because of the well-matched interface between Y and HD. Our work shows that the Y phase may be formed in some special conditions and enhances our understanding of the formation of novel carbon allotropes.

Graphical abstract: A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring

Supplementary files

Article information

Article type
Paper
Submitted
03 May 2024
Accepted
29 Jul 2024
First published
30 Jul 2024

Phys. Chem. Chem. Phys., 2024,26, 22182-22188

A novel sp3 carbon allotrope with 4+5+6+7+8 odd–even ring

T. Yu, S. Zhu and Y. Hou, Phys. Chem. Chem. Phys., 2024, 26, 22182 DOI: 10.1039/D4CP01858C

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements