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Structural Patterns Arising during Synthetic Growth of Fullerene-Like Sulfocarbide
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.
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0002-2837-3656
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, The Institute of Technology.ORCID iD: 0000-0001-9402-1491
2012 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 116, no 39, 21124-21131 p.Article in journal (Refereed) Published
Abstract [en]

Carbon-based fullerene-like (FL) solid compounds are a new class of materials with extraordinary mechanical properties, which can be tuned by the dopant choice and its concentration. In this work, FL sulfocarbide (CSx) was studied by DFT simulations during synthetic growth with CmSn (m, n andlt;= 2). The energetic and structural effects of S atoms at C sites in a graphene-like network were addressed by geometry optimizations and cohesive energy calculations. Results showed that for S concentrations lower than 10 at. %, smoothly bent pure hexagonal networks predominate. For higher S concentrations, the higher defect concentration leads to stronger deformation of the graphene-like sheets. It was determined that FL-CSx is well-structured (not amorphous) for S contents between 10 and 20 at. %. In contrast to other FL materials, bond rotation mechanisms are not expected to play any significant role during FL-CSx formation, and cross-linking sites are less frequent and may be assimilated in the planar structure during growth. Both quasi-planar networks and cage-like conformations were found to form during the synthetic growth of CSx. The detailed analysis of how CSx structural patterns form during its synthetic growth provides a realistic picture for the deposition of this novel compound by magnetron sputtering.

Place, publisher, year, edition, pages
American Chemical Society , 2012. Vol. 116, no 39, 21124-21131 p.
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-84738DOI: 10.1021/jp307347tISI: 000309375700061OAI: diva2:561497

Funding Agencies|Swedish Research Council (VR)||VR||

Available from: 2012-10-19 Created: 2012-10-19 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.
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1696
carbon, carbon-based, thin films, fullerene-like, modeling, dft
National Category
Condensed Matter Physics Nano Technology
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)
Available from: 2015-09-04 Created: 2015-09-02 Last updated: 2016-08-31Bibliographically approved

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Goyenola, CeciliaStafström, SvenHultman, LarsGueorguiev, Gueorgui Kostov
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