arXiv subjects

Jie Han

Publications and source records attributed to Jie Han.

128 records · Page 8Linked to original sources

arXiv2000

First principles study of Li intercalated carbon nanotube ropes

We studied Li intercalated carbon nanotube ropes by using first principles methods. Our results show charge transfer between Li and C and small structural deformation of nanotube due to intercalation. Both inside of nanotube and the interstitial space are susceptible for intercalation. The Li intercalation potential of SWNT rope is comparable to that of graphite and almost independent of Li density up to around LiC$_2$, as observed in recent experiments. This density is significantly higher than that of Li intercalated graphite, making nanorope to be a promising candidate for anode material in battery applications.

cond-mat↗

arXiv1999

Bandgap Change of Carbon Nanotubes: Effect of Small Tensile and Torsional Strain

We use a simple picture based on the $π$ electron approximation to study the bandgap variation of carbon nanotubes with uniaxial and torsional strain. We find (i) that the magnitude of slope of bandgap versus strain has an almost universal behaviour that depends on the chiral angle, (ii) that the sign of slope depends on the value of $(n-m) \bmod 3$ and (iii) a novel change in sign of the slope of bandgap versus uniaxial strain arising from a change in the value of the quantum number corresponding to the minimum bandgap. Four orbital calculations are also presented to show that the $π$ orbital results are valid.

cond-mat↗