Polypropylene–MAlN (M=Ti, Cr) interface interactions

We have studied the influence of transition metal (M=Ti, Cr) and nonmetal (N, O) valence electron concentration, surface defects, and radicals on the interaction of polypropylene and cubic M0.5Al0.5N (002) and (111) surfaces using ab initio calculations. For the ideal and defected surface, the work...

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Bibliographic Details
Published in:Surface science 2012-06, Vol.606 (11-12), p.986-989
Main Authors: Music, Denis, Lange, Dennis, Raumann, Leonard, Baben, Moritz to, von Fragstein, Friederike, Schneider, Jochen M.
Format: Article
Language:English
Subjects:
Bonding
Chromium
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Density functional theory
Exact sciences and technology
Interface
Mathematical analysis
Physics
Polypropylene
Polypropylenes
Radicals
Surface defects
Titanium
Transition metal oxynitride
Transition metals
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Summary:We have studied the influence of transition metal (M=Ti, Cr) and nonmetal (N, O) valence electron concentration, surface defects, and radicals on the interaction of polypropylene and cubic M0.5Al0.5N (002) and (111) surfaces using ab initio calculations. For the ideal and defected surface, the work of separation is low and not affected by valence electron concentration, implying weak interactions. Striking differences occur for radicals, where an increase by two orders of magnitude is observed. This may be understood based on the electronic structure. Radicals give rise to strong bonding across the interface and hence strong interactions. Polypropylene–MAlN (M=Ti, Cr) interface interactions are studied using ab initio calculations. For the ideal interface, the work of separation is low and not affected by valence electron concentration, implying weak interactions. Striking differences occur for radicals, where an increase by two orders of magnitude is observed, which is due to strong bonding across the interface. [Display omitted] ► Polypropylene–MAlN (M=Ti, Cr) interface studied by ab initio calculations. ► For the ideal interface, the work of separation is low .► For radicals, the work of separation increases by two orders of magnitude.
ISSN:0039-6028
1879-2758
DOI:10.1016/j.susc.2012.02.022