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Fullerene–like CPx :
Fullerene–like CPx : A first–principles study of the relative stability of precursors and defect energetics during synthetic growth
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- Furlan, Andrej (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Gueorguiev, Gueorgui Kostov (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Högberg, Hans (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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- Stafström, Sven (författare)
- Linköpings universitet,Beräkningsfysik,Tekniska högskolan
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- Hultman, Lars (författare)
- Linköpings universitet,Tunnfilmsfysik,Tekniska högskolan
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(creator_code:org_t)
- Elsevier BV, 2006
- 2006
- Engelska.
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Ingår i: Thin Solid Films. - : Elsevier BV. - 0040-6090 .- 1879-2731. ; 515:3, s. 1028-1032
- Relaterad länk:
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http://urn.kb.se/res...
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http://urn.kb.se/res...
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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
- Inherently nanostructured CPx compounds were studied by first-principles calculations. Geometry optimizations and cohesive energy comparisons show stability for C3P, C2P, C3P2, CP, and P4 (P2) species in isolated form as well as incorporated in graphene layers. The energy cost for structural defects, arising from the substitution of C for P and intercalation of P atoms in graphene, was also evaluated. We find a larger curvature of the graphene sheets and a higher density of cross-linkage sites in comparison to fullerene-like (FL) CNx, which is explained by differences in the bonding between P and N. Thus, the computational results extend the scope of fullerene-like thin film materials with FL-CPx and provide insights for its structural properties.
Nyckelord
- Fullerene-like materials; Phosphorus carbide (CPx); First-principles calculations; Thin films; Precursors
- TECHNOLOGY
- TEKNIKVETENSKAP
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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