Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 21, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4880695
Keywords
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Funding
- National Natural Science Foundation of China (NNSFC) [21173130, 91127014, 11247264]
- Natural Science Foundation of Shandong Province [BS2012CL022]
- State Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications)
- National Young 1000 Talents Program
- Research Fund for the Doctoral Program of Higher Education [20130131110004]
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The excited states of small-diameter diamond nanoparticles in the gas phase are studied using the GW method and Bethe-Salpeter equation (BSE) within the ab initio many-body perturbation theory. The calculated ionization potentials and optical gaps are in agreement with experimental results, with the average error about 0.2 eV. The electron affinity is negative and the lowest unoccupied molecular orbital is rather delocalized. Precise determination of the electron affinity requires one to take the off-diagonal matrix elements of the self-energy operator into account in the GW calculation. BSE calculations predict a large exciton binding energy which is an order of magnitude larger than that in the bulk diamond. (C) 2014 AIP Publishing LLC.
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