Analysis of a capped carbon nanotube (CNT) with linear-scaling density-functional theory

C. J. Edgcombe, S. M. Masur, E. B. Linscott +2

The apex region of a capped (5,5) carbon nanotube (CNT) has been modelled with the DFT package ONETEP, using boundary conditions provided by a classical calculation with a conducti…