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Experiments and Theoretical Modeling of Fullerene-like CNx and CPx Thin Film Structures
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.
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: urn:nbn:se:liu:diva-8057ISBN: 978-91-85715-92-3 (print)OAI: oai:DiVA.org:liu-8057DiVA: diva2:22950
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
List of papers
1. Water adsorption on lubricated fullerene-like CNx films
Open this publication in new window or tab >>Water adsorption on lubricated fullerene-like CNx films
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2006 (English)In: Thin Solid Films, ISSN 0040-6090, E-ISSN 1879-2731, Vol. 515, no 3, 979-983 p.Article in journal (Refereed) Published
Abstract [en]

Humidity influences the tribological performance of the head–disk interface in magnetic data storage devices. In this work we compare the uptake of water of amorphous hydrogenated carbon (a-CHy) and carbon nitride (a-CNx) films, widely used as protective overcoats in computer disk drive systems, with two types of amorphous non-hydrogenated carbon (a-C and a-Csp2) films, and fullerene-like carbon nitride (FL-CNx) films. Carbon films were deposited on quartz crystal substrates by reactive dc magnetron sputtering in Ar/N2 discharges. After deposition, some of the films were coated with a 2-nm-thick layer of Z-tetraol, a lubricant used in hard disk devices. A quartz crystal microbalance placed in a vacuum chamber was used to measure the adsorption of water at room temperature and at pressures of water corresponding to relative humidities in the range RH = 0 to 90%. Water adsorption and desorption is fast, indicating that equilibrium with ambient humidity is reached on time scales of minutes, much faster than the time scales for fluctuations in ambient humidity. The amount of water adsorbed on the non-lubricated amorphous carbon films is significantly higher than that on the fullerene-like films. The presence of the lubricant influences water adsorption but its impact differs on different carbon films.

Keyword
Carbon nitride, Water, Adsorption, Sputtering, Fullerene-like
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-14229 (URN)10.1016/j.tsf.2006.07.065 (DOI)
Available from: 2007-01-26 Created: 2007-01-26 Last updated: 2017-12-13Bibliographically approved
2. Fullerene–like CPx: A first–principles study of the relative stability of precursors and defect energetics during synthetic growth
Open this publication in new window or tab >>Fullerene–like CPx: A first–principles study of the relative stability of precursors and defect energetics during synthetic growth
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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.

Keyword
Fullerene-like materials; Phosphorus carbide (CPx); First-principles calculations; Thin films; Precursors
National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-14230 (URN)10.1016/j.tsf.2006.07.176 (DOI)
Available from: 2007-01-26 Created: 2007-01-26 Last updated: 2017-12-13Bibliographically approved
3. First–principles calculations on the structural evolution of solid fullerene–like CPx
Open this publication in new window or tab >>First–principles calculations on the structural evolution of solid fullerene–like CPx
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2006 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 426, no 4-6, 374-379 p.Article in journal (Refereed) Published
Abstract [en]

The formation and structural evolution of fullerene-like (FL) carbon phosphide (CPx) during synthetic growth were studied by first-principles calculations. Geometry optimizations and comparison between the cohesive energies suggest stability for solid FL-CPx compounds. In comparison with fullerene-like carbon nitride, higher curvature of the graphene sheets and higher density of cross-linkages between them is predicted and explained by the different electronic properties of P and N. Cage-like and onion-like structures, both containing tetragons, are found to be typical for fullerene-like CPx. Segregation of P is predicted at fractions exceeding ~20 at.%.

National Category
Engineering and Technology
Identifiers
urn:nbn:se:liu:diva-14231 (URN)10.1016/j.cplett.2006.05.087 (DOI)
Available from: 2007-01-26 Created: 2007-01-26 Last updated: 2017-12-13Bibliographically approved

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