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Fullerene-like CSx: A first-principles study of synthetic growth
Linköping University, Department of Physics, Chemistry and Biology. 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, Computational 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: 0000-0002-2837-3656
2011 (English)In: CHEMICAL PHYSICS LETTERS, ISSN 0009-2614, Vol. 506, no 1-3, 86-91 p.Article in journal (Refereed) Published
Abstract [en]

Fullerene-Like (FL) Sulpho-Carbide (CSx) compounds have been addressed by first principles calculations. Geometry optimization and cohesive energy results are presented for the relative stability of precursor species such as C2S, CS2, and C2S2 in isolated form. The energy cost for structural defects, arising from the substitution of C by S is also reported. Similar to previously synthesized FL-CNx and FL-CPx compounds, the pentagon, the double pentagon defects as well as the Stone-Wales defects are confirmed as energetically feasible in CSx compounds.

Place, publisher, year, edition, pages
Elsevier Science B.V., Amsterdam. , 2011. Vol. 506, no 1-3, 86-91 p.
National Category
Engineering and Technology
Identifiers
URN: urn:nbn:se:liu:diva-67563DOI: 10.1016/j.cplett.2011.02.059ISI: 000288987600016OAI: oai:DiVA.org:liu-67563DiVA: diva2:411282
Note
Original Publication: Cecilia Goyenola, Gueorgui Kostov Gueorguiev, Sven Stafström and Lars Hultman, Fullerene-like CSx: A first-principles study of synthetic growth, 2011, CHEMICAL PHYSICS LETTERS, (506), 1-3, 86-91. http://dx.doi.org/10.1016/j.cplett.2011.02.059 Copyright: Elsevier Science B.V., Amsterdam. http://www.elsevier.com/ Available from: 2011-04-18 Created: 2011-04-18 Last updated: 2016-08-31
In thesis
1. Nanostructured carbon-based thin films: prediction and design
Open this publication in new window or tab >>Nanostructured carbon-based thin films: prediction and design
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Carbon-based thin films are a vast group of materials of great technological importance. Thanks to the different bonding options for carbon, a large variety of structures (from amorphous to nanostructured) can be achieved in the process of film synthesis. The structural diversity increases even more if carbon is combined with relatively small quantities of atoms of other elements. This results in a set of materials with many different interesting properties for a wide range of technological applications.

This doctoral thesis is about nanostructured carbon-based thin films. In particular, the focus is set on theoretical modeling, prediction of structural features and design of sulfo carbide (CSx) and carbon fluoride (CFx) thin films.

The theoretical approach follows the synthetic growth concept (SGC) which is based on the density functional theory. The SGC departure point is the fact that the nanostructured films of interest can be modeled as assemblies of low dimensional units (e.g., finite graphene-like model systems), similarly to modeling graphite as stacks of graphene sheets. Moreover, the SGC includes a description of the groups of atoms that act as building blocks (i.e., precursors) during film deposition, as well as their interaction with the growing film.

This thesis consists of two main parts:

Prediction: In this work, I show that nanostructured CSx thin films can be expected for sulfur contents up to 20 atomic % with structural characteristics that go from graphite-like to fullerene-like (FL). In the case of CFx thin films, a diversity of structures are predicted depending on the fluorine concentration. Short range ordered structures, such as FL structure, can be expected for low concentrations (up to 5 atomic %). For increasing fluorine concentration, diamond-like and polymeric structures should predominate. As a special case, I also studied the ternary system CSxFy. The calculations show that CSxFy thin films with nanostructured features should be possible to synthesize at low sulfur and fluorine concentrations and the structural characteristics can be described and explained in terms of the binaries CSx and CFx.

Design: The carbon-based thin films predicted in this thesis were synthesized by magnetron sputtering. The results from my calculations regarding structure and composition, and analysis of precursors (availability and role during deposition process) were successfully combined with the experimental techniques in the quest of obtaining films with desired structural features and understanding their properties.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2015. 79 p.
Series
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1696
Keyword
carbon, carbon-based, thin films, fullerene-like, modeling, dft
National Category
Condensed Matter Physics Nano Technology
Identifiers
urn:nbn:se:liu:diva-121021 (URN)10.3384/diss.diva-121021 (DOI)978-91-7685-976-6 (print) (ISBN)
Public defence
2015-10-16, Planck, Fysikhuset, Campus Valla, Linköping, 10:15 (English)
Opponent
Supervisors
Available from: 2015-09-04 Created: 2015-09-02 Last updated: 2016-08-31Bibliographically approved

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Goyenola, CeciliaKostov Gueorguiev, GueorguiStafström, SvenHultman, Lars
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