Physics – Condensed Matter – Materials Science
Scientific paper
2008-01-02
Phys. Rev. Lett. 95, 096801 (2005)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevLett.95.096801
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids). The QMC results follow the trends of well-converged plane-wave DFT calculations for the size dependence of the optical gap, but they predict gaps that are 1-2 eV higher. They confirm that quantum confinement effects disappear in diamondoids larger than 1 nm, which have gaps below that of bulk diamond. Our QMC calculations predict a small exciton binding energy and a negative electron affinity (NEA) for diamondoids up to 1 nm, resulting from the delocalized nature of the lowest unoccupied molecular orbital. The NEA suggests a range of possible applications of diamondoids as low-voltage electron emitters.
Drummond Neil D.
Galli Giulia
Needs Richard J.
Williamson Alex J.
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