2011
DOI: 10.1039/c0cp02966a
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A comparative first-principles study of orbital hybridization in two-dimensional C, Si, and Ge

Abstract: Information on orbital hybridization is very important to understand the structural, physical, and chemical properties of a material. Results of a comparative first-principles study on the behaviours of orbital hybridization in the two-dimensional single-element phases by carbon, silicon, and germanium are presented. From the well-known three-dimensional hexagonal lonsdaleite structure, in which the atoms are in ideal sp(3)-bonding, the layer spacing along c-axis is gradually stretched to simulate the evolutio… Show more

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Cited by 55 publications
(52 citation statements)
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“…This is consistent with the previouh conclusion that because of the large size and the inner-shell electron's shielding in silicon atoms, the overlap between p z -orbitals in the relevant molecules is negligibly small, and thus tends to not form π-bonds preferentially [27]. This feature greatly influences the valence electrons' hybridization, changing it from sp 2 for carbon atoms to sp 3 -like for silicon [28] when p z electrons become effectively unpaired. Consequently, the number of effectively unpaired electrons presents a measure of the transition between the two hybridization modes.…”
Section: Peculiarities Of the N D (R) Graphs Of C=c Si=c And Si=si supporting
confidence: 75%
“…This is consistent with the previouh conclusion that because of the large size and the inner-shell electron's shielding in silicon atoms, the overlap between p z -orbitals in the relevant molecules is negligibly small, and thus tends to not form π-bonds preferentially [27]. This feature greatly influences the valence electrons' hybridization, changing it from sp 2 for carbon atoms to sp 3 -like for silicon [28] when p z electrons become effectively unpaired. Consequently, the number of effectively unpaired electrons presents a measure of the transition between the two hybridization modes.…”
Section: Peculiarities Of the N D (R) Graphs Of C=c Si=c And Si=si supporting
confidence: 75%
“…Figure 25: Energy bands of Group IV elements (C, Si and Ge) in 2D single layer and 3D lonsdaleite structure in stretched condition. Reprinted from ref [492] with permission of Royal Society of Chemistry.…”
Section: Structural and Electronic Properties Of Silicene And Germanenementioning
confidence: 98%
“…Weak π bonding has been held responsible for lower Fermi velocities in LB silicene because of the hybridization lobes of neighboring atoms point in the opposite direction [491]. Further investigation into the orbital hybridization in a 2D monolayer of group IV elements was performed using the DFT plane-wave pseudopotential method implemented in the ABINIT package [492]. 3D crystal of C, Si and Ge has a hexagonal lonsdaleite structure were stretched along the c-axis to notice the change in the chemical bonding and lattice configuration after the evolution of 2D structure.…”
Section: Structural and Electronic Properties Of Silicene And Germanenementioning
confidence: 99%
“…12 In contrast to graphene/graphite, exfoliation of germanene from bulk Ge thus is not possible. On the other hand, it is also an open question whether germanene can be grown on any kind of substrate and, in a second step, can be taken off this substrate to obtain a free standing sheet.…”
mentioning
confidence: 99%