论文标题
DFT研究了氢化和氟化的德国烯片的机械性能
A DFT study on the mechanical properties of hydrogenated and fluorinated germanene sheets
论文作者
论文摘要
密度功能理论（DFT）用于研究纯，完全氢化，半氢化，完全氟化和半氟的德国烯片的机械性能，包括Young的和散装模量以及塑料特性。同样，电子特性（即平面平均电子差异密度）被认为可以评估纯和吸附日耳曼烯的键合特性。结果表明，吸附的作用降低了GE原子之间的电子积累，即较弱的共价键。共价键的这种弱化导致杨氏和大量模量的减少，这是通过总能量与应变的第二个推导来计算的。此外，观察到与原始结构相比，在单轴载荷下，完全氟化的德国烯的屈服应变保持不变。此外，在双轴载荷下，德国烯的产率菌株会增加，同时受到完全氢化吸附的影响。
The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic properties. Also, the electronic properties, namely the planar average electron difference density, are considered to evaluate the bonding characteristics of pure and adsorbed germanenes. The results show that the effect of adsorption decreases the electron accumulation between Ge atoms, i.e. weaker covalent bonds. This weakening in the covalent bonds results in the reduction of Young's and bulk moduli, which are calculated through the second derivation of the total energy versus strain. Furthermore, it is observed that the yield strain of fully fluorinated germanene remains unchanged under uniaxial loading as compared to the pristine structure. Moreover, the yield strain of the germanene is increased under biaxial loading, while it is affected by full hydrogenation adsorption.
