Journal
DIAMOND AND RELATED MATERIALS
Volume 18, Issue 10, Pages 1310-1315Publisher
ELSEVIER SCIENCE SA
DOI: 10.1016/j.diamond.2009.07.004
Keywords
Nanodiamond; DFT; Field emission properties
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Funding
- National Natural Science Foundation of China [50525204]
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First-principles calculations using quantum-mechanical density functional theory (DFT) are carried out to investigate the geometrical structure and electronic properties for hydrogen terminated nanometer-sized diamonds. The results reveal that the size dependent feature in the electronic structures for nanodiamonds is different from that of Si clusters. The field emission properties for nanodiamonds are also explored, and it is found that under applied electric field Mulliken charges redistribute and accumulate on the emission side. Furthermore, the emission currents from the occupied orbitals for nanodiamond are calculated and it is revealed that the largest emission current comes from the third highest occupied molecular orbital. (C) 2009 Elsevier B.V. All rights reserved.
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