Conversion of free-standing
graphene into pure graphane—where
each C atom is sp
3
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 sp
3
bonds) by exposing fully free-standing nanoporous
samples—constituted by a single to a few veils of smoothly
rippled graphene—to atomic hydrogen in ultrahigh 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 spectromicroscopy
and confirmed by theoretical predictions. In fact, the calculated
band structure unequivocally identifies the achievement of a stable,
double-sided fully hydrogenated configuration, with gap opening and
no trace of π states, in excellent agreement with the experimental
results.
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and implementations that are relevant to extend this approach beyond density functional theory (DFT), in order to automate many-body perturbation theory (MBPT) calculations. Notably, an algorithm pursuing the goal of an efficient and robust convergence procedure for GW and BSE simulations is provided, together with its implementation in a fully automated framework. This is accompanied by an automatic GW band interpolation scheme based on maximally localized Wannier functions, aiming at a reduction of the computational burden of quasiparticle band structures while preserving high accuracy. The proposed developments are validated on a set of representative semiconductor and metallic systems.
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