Ab initio study of field evaporation from singlewalled carbon nanotubes
Abstract
We have performed partitioned realspace density functional (PRDF) calculations of field evaporation of carbon clusters from singlewalled carbon nanotubes (SWNT). The calculation results of the activationenergy barrier (AEB) for field evaporation of carbon clusters and hydrocarbon clusters from SWNT's show that the AEB decreases as the electric field increases, and that the atomrelaxation effect largely reduces the AEB. It is also found that evaporation from an openended carbon nanotube occurs more easily than from capped nanotubes owing to the difference in the number of CC bonds between the two types of nanotubes. Most surprisingly, adsorbed hydrogen significantly reduces the AEB. This is clearly explained by the CC bond weakening due to the adsorbed hydrogen.
 Publication:

Physical Review B
 Pub Date:
 April 2002
 DOI:
 10.1103/PhysRevB.65.155424
 Bibcode:
 2002PhRvB..65o5424N
 Keywords:

 79.70.+q;
 31.15.Ar;
 31.15.Fx;
 31.15.p;
 Field emission ionization evaporation and desorption;
 Ab initio calculations;
 Finitedifference schemes;
 Calculations and mathematical techniques in atomic and molecular physics