With the ongoing effort in proposing and realizing functional two-dimensional (2D) materials, we predict by first-principles calculations a family of 2D metal-carbon (M–C) crystals consisting of M–C trigonal lattice interpenetrated with the metal buckled honeycomb structure. We suggest by simulations that the 2D M–C crystals can be readily fabricated by a self-organizing lattice reconstruction process after placing metal atoms on hollow sites of γ-graphyne. In total, we found 12 members of the family and they exhibit a variety of electronic and magnetic properties. In this work, we highlight and focus on the Fe member of the family, 2D-Fe₂C₁₂. Each Fe in 2D-Fe₂C₁₂ has a magnetic moment of 1 μ_B due to the spin splitting of Fe E1 bands at Fermi surface, resulting in half metallicity and high catalytic activity with unusually high-density single-atom Fe active sites. Ab initio molecular dynamics simulations revealed that the 2D-Fe₂C₁₂ retains its structural integrity up to 700 K of simulated short duration annealing. We expect these results to stimulate experimental research for the 2D M–C crystals we proposed.

通过不断努力地提出和实现功能性二维（2D）材料，我们通过第一性原理计算预测了一个二维的金属碳（MC）晶体家族，该晶体由Mc C三角晶格与金属屈曲蜂窝互穿而成。结构体。通过模拟我们建议，在将金属原子放置在γ-石墨烯的中空部位上之后，可以通过自组织晶格重构过程很容易地制造2D M–C晶体。总共，我们找到了该家族的12个成员，它们展现出各种电子和磁性特性。在这项工作中，我们重点介绍并聚焦于该家族的Fe成员2D-Fe ₂ C ₁₂。每个铁在2D-的Fe ₂ Ç ₁₂具有1的磁矩μ_乙由于费米表面Fe E1带自旋分裂，导致半金属化和高催化活性以及异常高密度的单原子Fe活性位。从头算分子动力学模拟表明，在模拟短时退火过程中，2D-Fe ₂ C ₁₂保留了高达700 K的结构完整性。我们希望这些结果能刺激我们提出的2D M–C晶体的实验研究。