This study investigated the mechanical properties of boron, nitrogen and carbon doped planar aluminene using density functional theory which was implemented through the Vienna Ab Initio Simulation package (VASP). Computations used a generalized gradient approximation (GGA) and the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional. A 3x3 supercell was constructed containing a monolayer of planar aluminene with a vacuum of 20 Å above the surface. Convergence tests showed a cut-off energy of 450 eV and gamma centered grid 8 by 8 by1 for brillouin zone sampling in the reciprocal space were enough for accurate calculations. Three possible sites of adorption on the aluminene were identified: top, bridge and hollow sites. Static calculations were performed to estimate the location of the decorations above the aluminene surface from 0.20 Å to 6.00 Å with a step size of 0.20 angstroms. All three decorations easily be adsorbed on the surface. Results showed all decorations can be adsorbed on the surface at all sites. The in-plane bulk modulus, cohesive energy, and in-plane stiffness tensor were then calculated for all three decorations and compared to that of pristine aluminene. The modulus and stiffness of nanomaterial improved when carbon and boron are adsorbed at the bridge site, and nitrogen at the hollow site. All 2D systems in this study have better elastic proeprties compared to bulk aluminum.
展开▼
机译：这项研究使用密度泛函理论研究了硼，氮和碳掺杂的平面铝的机械性能，该理论是通过Vienna Ab Initio Simulation软件包（VASP）实现的。计算使用广义梯度近似（GGA）和Perdew-Burke-Ernzerhof（PBE）交换相关函数。构造了一个3x3的超级电池，其中包含单层平面铝膜，其表面上方的真空度为20。收敛测试显示，截止空间为450 eV，γ中心栅格8 x 8 by1的倒数空间中的布里渊区域采样足以进行精确计算。确定了铝上可能的三个贴合部位：顶部，桥梁和中空部位。进行了静态计算，以0.20埃的步长估算铝箔表面上方装饰物的位置（从0.20埃至6.00埃）。所有这三种装饰物很容易吸附在表面上。结果表明，所有装饰物都可以吸附在所有位置的表面上。然后计算所有三种装饰的面内体积模量，内聚能和面内刚度张量，并与原始铝化铝进行比较。当碳和硼吸附在桥位处，而氮吸附在中空位处时，纳米材料的模量和刚度得到改善。与散装铝相比，本研究中的所有2D系统都具有更好的弹性。
展开▼
