A DFT study on the mechanical properties of hydrogenated and fluorinated germanene sheets
作者： R. Ansari , M. Goli , P. Aghdasi , S.M. Mozvashi , Sh Yousefi
DOI: 10.1016/J.SPMI.2021.106854
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摘要: Abstract The density functional theory (DFT) was used to investigate the mechanical properties of pristine, hydrogenated, and fluorinated germanene sheets, including Young’s bulk moduli, plastic properties. moduli were calculated through second derivation total energy versus strain. electronic properties, namely planar electron difference partial DOS considered evaluate bonding characteristics structures. results show that adsorption decreases accumulation between Ge atoms, which leads weaker covalent bonds reduced moduli. Furthermore, it is observed yield strain fully remains unchanged under uniaxial loading in comparison with pristine structure. However, hydrogenated increased biaxial loadings. Our has a good tenability using surface functionalization.
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