Publication date: Jan 06, 2023
Conversion of graphene into pure free-standing graphane — where each C atom is sp³ bound to a hydrogen atom — has not been achieved so far, in spite of numerous experimental attempts. Here, we obtain an unprecedented level of hydrogenation (~90% of sp³ bonds) by exposing fully free-standing nano porous samples — constituted by single to few veils of smoothly rippled graphene — to atomic hydrogen in ultra-high-vacuum. Such a controlled hydrogenation of high-quality and high-specific-area samples converts the original conductive graphene into a wide gap semiconductor, with the valence band maximum (VBM) ~3.5 eV below the Fermi level, as monitored by photoemission spectro-microscopy and confirmed by theoretical predictions. In fact, the calculated band structure unequivocally identifies the achievement of a stable, double-side fully hydrogenated configuration, with no trace of pi states and a gap opening in excellent agreement with the experimental results.
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raw_input_output.tar.gz
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1.0 MiB | Raw Yambo and quantumESPRESSO inputs and outputs |
README.txt
MD5md5:259df4deb82bb6dcd86919aa89b69784
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2.0 KiB | Information on this entry |
structures.tar.gz
MD5md5:b8ad29a8734fb627968bdf03d131c214
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1.7 KiB | Structures of the H-graphene prototypes. xsf format. |
gaps.json
MD5md5:80f32398ccce96823a17fd7c7ed5ba21
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137 Bytes | GW gaps for all the systems studied. |
2023.1 (version v2) [This version] | Jan 06, 2023 | DOI10.24435/materialscloud:j3-p0 |
2022.166 (version v1) | Dec 07, 2022 | DOI10.24435/materialscloud:zz-d0 |