Hallmark of perfect graphene.
Using first-principles calculations we show that the adsorption of atomic hydrogen on graphene opens a substantial gap in the electronic density of states in which lies a spin-polarized gap state. This spin is quenched by the presence of a rotated C-C bond (a Stone-Wales defect) adjacent to or distant from the H atom. We explain these findings and discuss the implications for nanotubes and magnetic nanographene. Furthermore, we demonstrate that the combined effect of high curvature and a Stone-Wales defect makes H2 chemisorption close to being thermodynamically favorable.
Duplock
Elizabeth J
EJ
School of Physical Sciences, University of Kent, Canterbury CT2 7NR, United Kingdom.
Scheffler
Matthias
M
Lindan
Philip J D
PJ