2015
DOI: 10.1063/1.4931057
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First-principles study of the stability of free-standing germanene in oxygen atmosphere

Abstract: The O2 dissociation and O atoms adsorption on free-standing germanene are studied by using first-principles calculations in this letter. Compared with the spontaneous dissociation of oxygen molecule on free-standing silicene in air, germanene is more stable than silicene from kinetic point of view, with overcoming energy barrier of about 0.55 eV. Especially, in contrast with the unique chemical adsorption of O2-dissociation-induced O atoms on silicene, oxygen molecule can behave a correspondingly stable adsorp… Show more

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Cited by 20 publications
(16 citation statements)
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“…In optimized configurations, as shown in Figure , the lattice constant, Ge–Ge bond length, and Ge–Ge–Ge bond angle of pristine Ge-NS have been found to be 4.06 Å, 2.44 Å, and 112.44°, respectively. These values agree well with the previous studies and thus validate the rationality of computational methodology used here.…”
Section: Resultssupporting
confidence: 92%
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“…In optimized configurations, as shown in Figure , the lattice constant, Ge–Ge bond length, and Ge–Ge–Ge bond angle of pristine Ge-NS have been found to be 4.06 Å, 2.44 Å, and 112.44°, respectively. These values agree well with the previous studies and thus validate the rationality of computational methodology used here.…”
Section: Resultssupporting
confidence: 92%
“…respectively. These values agree well with the previous studies [29][30][31] and thus validate the rationality of computational methodology used here. gas adsorption can be improved through defects formation and foreign element substitutions, as we will discuss both the phenomena below subsequently.…”
Section: Computational Detailssupporting
confidence: 92%
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“…[204] Recently, first-principles calculation found that germanene has enhanced stability due to a big dissociation energy barrier, compared with the extremely active silicene in oxygen atmosphere. [205,206] In general, hydrogenation [207] and fluorination, [208] organic functional group termination, [209,210] heteroatom doping, [211,212] and reconstructions of germanene induced by small molecules [206,213,214] could increase the environmental stability. Actually, Xanes (H-chemisorption of 2D-Xenes) as the most representative materials endow the lower energy of the ligand-Xenes-orbital antibonding levels, thus making it more stable than the precursors.…”
Section: The Stability Of Xenesmentioning
confidence: 99%
“…Previous studies showed that germanene successfully adsorbs 3d transitional metal atoms (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) [10], alkali metal atoms (Li, Na, and K) [11][12] and various gas molecules [13]. From the calculated adsorption energy, germanene more easily adsorbs small gas molecules than silicene [14][15]. Therefore, the study of molecule adsorption on germanene, particularly that of a toxic molecule such as MeHg is necessary.…”
Section: ■ Introductionmentioning
confidence: 95%