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Dangling bond energetics in carbon nitride and phosphorus carbide thin films with fullerene-like and amorphous structure
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-9402-1491
Carnegie Mellon University.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics . Linköping University, The Institute of Technology.
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2009 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 482, no 1-3, 110-113 p.Article in journal (Refereed) Published
Abstract [en]

The energy cost for dangling bond formation in Fullerene-like Carbon Nitride (FL-CNx) and Phosphorus carbide (FL-CPx) as well as their amorphous counterparts: a-CNx, a-CPx, and a-C has been calculated within the framework of Density Functional Theory and compared with surface water adsorption measurements. The highest energy cost is found in the FL-CNx ( about 1.37 eV) followed by FL-CPx compounds (0.62-1.04 eV). (C) 2009 Elsevier B. V. All rights reserved.

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2009. Vol. 482, no 1-3, 110-113 p.
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Natural Sciences
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URN: urn:nbn:se:liu:diva-51780DOI: 10.1016/j.cplett.2009.09.083OAI: oai:DiVA.org:liu-51780DiVA: diva2:277386
Note
Original Publication: Gueorgui Kostov Gueorguiev, E Broitman, Andrej Furlan, Sven Stafström and Lars Hultman, Dangling bond energetics in carbon nitride and phosphorus carbide thin films with fullerene-like and amorphous structure, 2009, CHEMICAL PHYSICS LETTERS, (482), 1-3, 110-113. http://dx.doi.org/10.1016/j.cplett.2009.09.083 Copyright: Elsevier Science B.V., Amsterdam. http://www.elsevier.com/ Available from: 2009-11-18 Created: 2009-11-17 Last updated: 2016-08-31

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Kostov Gueorguiev, GueorguiFurlan, AndrejStafström, SvenHultman, Lars

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