Add to ORKGWe have investigated atomic and electronic structures of hydrogen-chemisorbed single-walled carbon nanotubes (SWCNTs) by density functional calculations. We have searched for relative stability of various hydrogen adsorption geometries with coverage. The hydrogenated SWCNTs are stable with coverage of H/C, θ g 0.3. The circular cross sections of nanotubes are transformed to polygonal shapes with different symmetries upon hydrogen adsorption. We find that the band gap in carbon nanotubes can be engineered by varying hydrogen coverage, independent of the metallicity of carbon nanotubes. This is explained by the degree of sp 3 hybridization
A systematic spin-polarized density functional theory (DFT) study of hydrogen interaction with prist...
The physisorption of molecular hydrogen in BC3 composite single-walled nanotube, investigated using ...
Interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotub...
We have investigated atomic and electronic structures of hydrogen-chemisorbed single-walled carbon n...
DFT calculations have been performed to study noncovalent interactions of a hydrogen molecule and si...
The energetics of the chemisorption of molecular hydrogen on small-diameter armchair carbon nanotube...
The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first pri...
Investigation of the energetic and structural features of physical adsorption of molecular hydrogen ...
Density functional calculations of the physisorption of molecular hydrogen and the dissociative atom...
The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (...
Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with...
Using first-principles density functional calculations we showed that quantum structures can be gene...
AbstractWe have investigated adsorption and desorption condition of atomic hydrogen on single-walled...
Recent reports continue to suggest high hydrogen storage capacities for some carbon nanostructures d...
The potential energies of a single H2 inside and outside an armchair single-walled carbon nanotube (...
A systematic spin-polarized density functional theory (DFT) study of hydrogen interaction with prist...
The physisorption of molecular hydrogen in BC3 composite single-walled nanotube, investigated using ...
Interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotub...
We have investigated atomic and electronic structures of hydrogen-chemisorbed single-walled carbon n...
DFT calculations have been performed to study noncovalent interactions of a hydrogen molecule and si...
The energetics of the chemisorption of molecular hydrogen on small-diameter armchair carbon nanotube...
The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first pri...
Investigation of the energetic and structural features of physical adsorption of molecular hydrogen ...
Density functional calculations of the physisorption of molecular hydrogen and the dissociative atom...
The binding ability and hydrogen storage capacity of nitrogen doped carbon nanotube with divacancy (...
Density functional theory-based calculations of the (10,0) zigzag single-walled carbon nanotube with...
Using first-principles density functional calculations we showed that quantum structures can be gene...
AbstractWe have investigated adsorption and desorption condition of atomic hydrogen on single-walled...
Recent reports continue to suggest high hydrogen storage capacities for some carbon nanostructures d...
The potential energies of a single H2 inside and outside an armchair single-walled carbon nanotube (...
A systematic spin-polarized density functional theory (DFT) study of hydrogen interaction with prist...
The physisorption of molecular hydrogen in BC3 composite single-walled nanotube, investigated using ...
Interaction between hydrogen molecules and bare as well as functionalized single-wall carbon nanotub...