In this paper, the density functional theory is used to study the elastic and plastic properties of monolayer phosphorene with and without atomic adsorption. Different atoms, including Li, Mg, O, Al, Pt, Pd and Mo are selected for this purpose. It is shown that adsorption of the phosphorene nanosheet by the majority of selected atoms leads to increasing the elastic modulus of armchair phosphorene, whereas that of zigzag phosphorene decreases by the atomic adsorption. Furthermore, adsorbing the armchair phosphorene nanosheet by all of the selected atoms leads to increasing the width of the harmonic region and decreasing the width of the inharmonic region. It is also observed that adsorbing the zigzag phosphorene nanosheet by all of the selected atoms results in decreasing the yield strain.

在本文中，使用密度泛函理论研究具有和不具有原子吸附的单层phosphor的弹性和塑性。为此选择不同的原子，包括Li，Mg，O，Al，Pt，Pd和Mo。结果表明，大多数选定原子对磷光体纳米片的吸附导致扶手椅磷光体的弹性模量增加，而之字形磷光体的弹性模量由于原子吸附而降低。此外，所有选定原子吸附扶手椅磷光体纳米片会导致增加谐波区域的宽度并减小非谐波区域的宽度。还观察到，所有选择的原子吸附之字形磷光体纳米片会导致屈服应变降低。