M-graphene: a metastable two-dimensional carbon allotrope
Chunlei Kou, Yuanye Tian, Miao Zhang, Eva Zurek, Xin Qu, Xiaoyu Wang, Ketao Yin, Yan Yan, Lili Gao, Ming‐Chun Lu, Wensheng Yang
Abstract
Abstract Ever since the exfoliation of graphene, two-dimensional (2D) atomic layers derived from bulk materials have received significant attention because of their fascinating properties, as well as their potential for technological applications. In this work, a metastable planar 2D carbon allotrope composed of 5 + 7 rings (dubbed M-graphene) was predicted via an unbiased crystal structure prediction algorithm based upon the particle swarm methodology and studied via first-principles calculations. Computations show that M-graphene is not only dynamically stable, but it can also withstand temperatures as high as 2000 K. Our simulations reveal that it is a promising candidate as an anode material for Li-ion batteries (LIBs), because of the relatively low diffusion energy barrier of Li (0.338 eV), open-circuit potential (0.029 V) and high lithium-storage capacity (279 mAh g −1 ). This work may be useful for designing novel 2D carbon-based materials.