Abstract
Using density functional theory, we investigate the equilibrium structure, stability, and electronic properties of nanostructured, hydrogen-terminated diamond fragments. The equilibrium atomic arrangement and electronic structure of these nanostructures turn out to be very similar to bulk diamond. We find that such diamondoids may enter spontaneously into carbon nanotubes. Polymerization inside a nanotube is favored especially when boron and nitrogen are substituted for carbon atoms.
| Original language | English |
|---|---|
| Article number | 045401 |
| Pages (from-to) | 045401-1-045401-8 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 70 |
| Issue number | 4 |
| DOIs | |
| State | Published - Jul 2004 |
Funding
We thank W. Qureshi, J. E. Dahl, S. G. Liu, and R. M. Carlson for drawing our attention to their results prior to publication. We also thank Noejung Park and Eiji Osawa for useful discussions. This work has been partly supported by NSF-NIRT Grant No. DMR-0103587.