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Therefore, we only consider the chair configuration.
The L ligand adopts a chair configuration.
Semihydrogenated silicene, germanene, SiGe, and GeC with chair configuration are found to be ferromagnetic semiconductors.
β-HMX has a "chair" configuration and is centrosymmetric: forbidden from generating second harmonics.
Ma et al. found ferromagnetism in semihydrogenated monolayer GeC with chair configuration [62].
Ferromagnetism or antiferromagnetism exists in semihydrogenated group-IV monolayers only with chair configuration.
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Semihydrogenated silicene and germanene with chair configurations are magnetic semiconductors with band gaps of 1.094 and 0.652 eV, respectively (Fig. 3b, f).
As discussed in "Structure and Stability" section, since zigzag configuration of semihydrogenation is energetically more preferable than boat and chair configurations, it is more probable to obtain nonmagnetic semiconductor with zigzag configuration by direct one-side semihydrogenation to group-IV monolayers.
Symmetry between two representative carbon atoms in the unit cell is broken during hydrogenation of the chair-like configuration, and a transition from sp2 to sp3 hybridization happens which induces the out-of-plane corrugation of 0.46 Å that is in good agreement with theoretical and experimental results [18, 19].
In this work, based on our first-principle calculations on the total energies of one-side semihydrogenated silicene, germanene, SiC, GeC, and SiGe monolayers with boat, chair, and zigzag configurations, zigzag configuration is shown to have the lowest energy for all considered group-IV monolayers.
Fig. 8 The difference of total energies between AFM and FM states for semihydrogenated monolayer SiC with chair SiC-H configuration (yellow line) and semihydrogenated monolayer GeC with chair GeC-H configuration (green line).
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