6533b7d7fe1ef96bd12686fb

RESEARCH PRODUCT

Hydrogen-doped cubic diamond and the crystal structure of n-diamond

Bin WenBin WenRoderick MelnikRoderick MelnikTingju LiShan Yao

subject

Materials scienceHydrogenMaterial properties of diamondAnalytical chemistryFOS: Physical sciencesGeneral Physics and Astronomychemistry.chemical_element02 engineering and technologyCrystal structureengineering.material01 natural sciencesCondensed Matter::Materials ScienceLattice constantCondensed Matter::SuperconductivityLattice (order)0103 physical sciencesDiamond cubicPhysical and Theoretical Chemistry010306 general physicsCondensed Matter - Materials ScienceDopingMaterials Science (cond-mat.mtrl-sci)Diamond021001 nanoscience & nanotechnologyCrystallographychemistryengineeringCondensed Matter::Strongly Correlated Electrons0210 nano-technology

description

To understand the crystal structure of n-diamond, a hydrogen-doped (H-doped) diamond model has been investigated using first principles calculations. In particular, hydrogen concentration dependent elastic constants and lattice parameters for the H-doped diamond have been analyzed. Our results indicate that when the hydrogen concentration is less than 19 at.%, the H-doped diamond is mechanically stable. When the hydrogen concentration is about 4 at.%, the optimized lattice parameter, simulated XRD pattern and electronic properties for the H-doped diamond all agree well with the corresponding experimental values of n-diamond. The results imply that the n-diamond is likely to be an H-doped diamond.

yearjournalcountryeditionlanguage
2011-02-25Chemical Physics Letters
https://doi.org/10.1016/j.cplett.2011.10.014