Investigating elastic and plastic characteristics of monolayer phosphorene under atomic adsorption by the density functional theory

Aghdasi P.; Ansari R.; Rouhi S.; Yousefi Sh; Goli M.; Soleimani H. R.

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Investigating elastic and plastic characteristics of monolayer phosphorene under atomic adsorption by the density functional theory

机译：用密度函数理论研究原子吸附下单层磷烯的弹性和塑性特性

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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.

机译：本文用密度泛函理论研究了有无原子吸附的单分子膜磷烯的弹塑性性质。为此选择了不同的原子，包括锂、镁、氧、铝、铂、钯和钼。结果表明，大多数选定原子对亚磷酸烯纳米片的吸附导致扶手椅型亚磷酸烯的弹性模量增加，而锯齿型亚磷酸烯的弹性模量则因原子吸附而降低。此外，所有选定的原子吸附扶手椅式磷光烯纳米片会导致谐波区域的宽度增加，非谐波区域的宽度减小。还观察到，所有选择的原子吸附曲折的磷烯纳米片会导致屈服应变降低。

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《Physica, B. Condensed Matter》 |2021年第1期|共12页
作者
Aghdasi P.; Ansari R.; Rouhi S.; Yousefi Sh; Goli M.; Soleimani H. R.;
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作者单位

Univ Guilan Fac Mech Engn POB 3756 Rasht Iran;

Univ Guilan Fac Mech Engn POB 3756 Rasht Iran;

Islamic Azad Univ Dept Mech Engn Langroud Branch Langroud Iran;

Univ Guilan Fac Mech Engn POB 3756 Rasht Iran;

Univ Guilan Fac Mech Engn POB 3756 Rasht Iran;

Univ Guilan Dept Phys Computat Nanophys Lab CNL POB 41335-1914 Rasht Iran;

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正文语种 eng
中图分类物理学;
关键词
Density functional theory; Monolayer phosphorene; Adsorption; Elastic properties; Plastic properties;

机译：密度泛函理论;单层磷烯;吸附;弹性性质;塑性;

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Investigating elastic and plastic characteristics of monolayer phosphorene under atomic adsorption by the density functional theory

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