Abstract
A
1
μ
m
long, field emitting, (5, 5) single-walled carbon nanotube (SWCNT) closed with a fullerene cap, and a similar open nanotube with hydrogen-atom termination, have been simulated using the modified neglect of diatomic overlap quantum-mechanical method. Both contain about
80
000
atoms. It is found that field penetration and band bending, and various forms of chemically and electrically induced apex dipole play roles. Field penetration may help explain electroluminescence associated with field emitting CNTs. Charge-density oscillations, induced by the hydrogen adsorption, are also found. Many of the effects can be related to known effects that occur with metallic or semiconductor field emitters; this helps both to explain the effects and to unify our knowledge about FE emitters. However, it is currently unclear how best to treat correlation-and-exchange effects when defining the CNT emission barrier. A new form of definition for the field enhancement factor (FEF) is used. Predicted FEF values for these SWCNTs are significantly less than values predicted by simple classical formulae. The FEF for the closed SWCNT decreases with applied field; the FEF for the H-terminated open SWCNT is less than the FEF for the closed SWCNT but increases with applied field. Physical explanations for this behavior are proposed but the concept of FEF is clearly problematical for CNTs. Curved Fowler-Nordheim plots are predicted. Overall, the predicted field emission performance of the H-terminated open SWCNT is slightly better than that of the closed SWCNT, essentially because a C-H dipole is formed that reduces the height of the tunneling barrier. In general, the physics of a charged SWCNT seems much more complex than hitherto realized.