Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study

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dc.creatorDrummond, N. D.
dc.creatorWilliamson, A. J.
dc.creatorNeeds, R. J.
dc.creatorGalli, G.
dc.date2008-01-02
dc.date.accessioned2026-07-07T08:52:09Z
dc.date.available2026-07-07T08:52:09Z
dc.descriptionWe 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.
dc.identifierhttps://arxiv.org/abs/0801.0381
dc.identifierhttp://arxiv.org/abs/0801.0381
dc.identifierPhys. Rev. Lett. 95, 096801 (2005)
dc.identifierdoi:10.1103/PhysRevLett.95.096801
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/145185
dc.subjectMaterials Science
dc.titleElectron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study
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