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Calculated electron...
Calculated electron affinity and stability of halogen-terminated diamond
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- Tiwari, Amit K. (författare)
- Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne
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- Goss, J. P. (författare)
- Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne
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- Briddon, P. R. (författare)
- Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne
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- Wright, Nick G. (författare)
- Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne
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- Horsfall, Alton B. (författare)
- Electrical, Electronic and Computer Engineering, University of Newcastle upon Tyne
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- Jones, R. (författare)
- School of Physics, University of Exeter
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- Pinto, H. (författare)
- School of Physics, University of Exeter
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- Rayson, Mark (författare)
- Luleå tekniska universitet,Matematiska vetenskaper
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(creator_code:org_t)
- 2011
- 2011
- Engelska.
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Ingår i: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 84:24
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- The chemical termination of diamond has a dramatic impact on its electrical and chemical properties, where hydrogen and oxygen termination produce negative and positive electron affinities, respectively. However, the impact of halogen termination is not fully understood. We show that for low-index surfaces, 100% fluorinated surfaces exhibit chemically stable positive electron affinities in the 1.17 to 2.63 eV range, whereas 100% chlorination is energetically unfavorable. At lower coverage the positive electron affinity is smaller, being a combination of halogen-terminated and unterminated sites. For mixed halogen and hydrogen termination, a wide range of negative and positive electron affinities can be achieved by varying the relative concentrations of adsorbed species.
Ämnesord
- NATURVETENSKAP -- Matematik -- Beräkningsmatematik (hsv//swe)
- NATURAL SCIENCES -- Mathematics -- Computational Mathematics (hsv//eng)
Nyckelord
- Scientific Computing
- Teknisk-vetenskapliga beräkningar
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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