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Fullerene–like CPx: A first–principles study of the relative stability of precursors and defect energetics during synthetic growth
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, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-9402-1491
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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2006 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 515, no 3, 1028-1032 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2006. Vol. 515, no 3, 1028-1032 p.
Keyword [en]
Fullerene-like materials; Phosphorus carbide (CPx); First-principles calculations; Thin films; Precursors
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-14230DOI: 10.1016/j.tsf.2006.07.176OAI: oai:DiVA.org:liu-14230DiVA: diva2:22948
Available from: 2007-01-26 Created: 2007-01-26 Last updated: 2017-12-13Bibliographically approved
In thesis
1. Fullerene-like CNx and CPx Thin Films; Synthesis, Modeling, and Applications
Open this publication in new window or tab >>Fullerene-like CNx and CPx Thin Films; Synthesis, Modeling, and Applications
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This Thesis concerns the development of fullerene-like (FL) carbon nitride (CNx) thin films and the discovery of phosphorus-carbide (CPx) compounds. The work dedicated to CPx include first-principles theoretical simulations of the growth and properties of FL-CPx structures. I have employed DC magnetron sputtering methods to synthesize both CNx and CPx thin films. The deposition conditions for CPx films were chosen on the basis of the theoretical results as well as from the experience from the deposition of FL-CNx thin films.

The characterization of the CPx films is divided into three main directions: structural characterization by transmission electron microscopyand scanning electron microscopy, analysis of the amount of elements and chemical bonds presentin the structure by X-ray photoelectron spectroscopy and Auger spectroscopy, and mechanicalproperty analysis by nanoindentation. The CPx films exhibit a short range orderedstructure with FL characteristics for substrate temperature of 300 °C and for a phosphorus content of 10-15 at.%, which isconsistent with the theoretical findings. These films also displayed the best mechanical properties in terms of hardness and resiliency, which are better than those of the corresponding FL-CNx films.

For the FL-CNx thin film material, I find that the surface water adsorption is lower compared to commercial computer hard disk top coatings. Following that line the dangling bonds in FL-CNx coatings have been investigated  by electron spin resonance (ESR). The absence of ESR signal for FL-CNx indicates very low density of dangling bonds in the material, which explains the low water adsorption tendency.

The potential for using highly elastic FL-CNx coatings in an automotive valve-train environment has also been investigated. CNx coatings of different nitrogen content were investigated using microscopy, wear testing, nanoindentation testing, and in an experimental cam-tappet testing rig. The FL-CNx coating with the higher value of hardness/elastic modulus showed greater durability in cam-tappet wear testing.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2009. 60 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1247
Keyword
Phosphorus-carbide (CPx), carbon nitride (CNx), thin films, resilient coatings, magnetron sputtering, theoretical modeling
National Category
Other Engineering and Technologies not elsewhere specified
Identifiers
urn:nbn:se:liu:diva-17126 (URN)978-91-7393-676-7 (ISBN)
Public defence
2009-03-30, Planck, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:15 (English)
Opponent
Supervisors
Available from: 2009-03-24 Created: 2009-03-06 Last updated: 2016-08-31Bibliographically approved
2. Experiments and Theoretical Modeling of Fullerene-like CNx and CPx Thin Film Structures
Open this publication in new window or tab >>Experiments and Theoretical Modeling of Fullerene-like CNx and CPx Thin Film Structures
2007 (English)Licentiate thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis concerns the materials science of carbon-based fullerene-like structures as a basis for the improvement of the applicability of FL-CNx protective thin films. In particular, structural origins of mechanical properties of FL-CNx coatings and water adsorption on their surface were investigated, both of which are critical parameters for their application as, e.g., computer hard disk protective coatings. Also, prospective FL-CPx structures were investigated by first-principles modeling. I present an introduction to theoretical methods used to study the effects of nitrogen and phosphorus as dopant elements. The modeling results include pure phosphorus clusters, mixed carbon-phosphorus clusters, and growth of fullerenelike phospho-carbide structures. Finally, I present some implications for the synthesis of FL-CPx thin films and the extension of the research to other dopant elements including sulphur, arsenic, and germanium.

Place, publisher, year, edition, pages
Institutionen för fysik, kemi och biologi, 2007
Series
Linköping Studies in Science and Technology. Thesis, ISSN 0280-7971 ; 1294
National Category
Other Engineering and Technologies not elsewhere specified
Identifiers
urn:nbn:se:liu:diva-8057 (URN)978-91-85715-92-3 (ISBN)
Presentation
2007-02-16, Schrödinger, Fysikhuset, Campus Valla, Linköpings universitet, Linköping, 10:30 (English)
Opponent
Supervisors
Available from: 2007-01-26 Created: 2007-01-26 Last updated: 2016-08-31

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Furlan, AndrejGueorguiev, Gueorgui KostovHögberg, HansStafström, SvenHultman, Lars

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