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Progressive shortening of sp-hybridized carbon chains through oxygen-induced cleavage

: Moras, G.; Pastewka, L.; Walter, M.; Schnagl, J.; Gumbsch, P.; Moseler, M.

Preprint urn:nbn:de:0011-n-1984495 (894 KByte PDF)
MD5 Fingerprint: d824d44318a657b468eca820d1a6ab69
Created on: 2.12.2016

Journal of physical chemistry. C, Nanomaterials and interfaces 115 (2011), No.50, pp.24653-24661
ISSN: 1932-7447
ISSN: 1932-7455
European Commission EC
FP7-PEOPLE; 272619; Topography Evolution
Bundesministerium für Bildung und Forschung BMBF
Bundesministerium für Wirtschaft und Technologie BMWi
Journal Article, Electronic Publication
Fraunhofer IWM ()
carbynoid nanostructures; carbon allotropes; oxidation; density functional theory

Linear sp-hybridized carbon chains have recently been proposed as one-dimensional nanostructures for electronic applications and as intermediate products in many nanoscale processes. However, their synthesis and observation are affected by their degradation upon oxygen exposure. Carbon chains consisting of alternating single and triple bonds (polyynic) are reported to be more stable than those consisting of double bonds (cumulenic), but the details of the degradation mechanism are still unknown. We use density functional theory to show that adsorption of O(2) on carbon chains anchored to carbon substrates can cause their cleavage through the collective scission of O-O and C-C bonds, yielding separate CO-terminated chains. Further O(2) attack progressively shortens them, causing CO(2) formation. While the shortening process has general validity, the cleavage step of the reaction is exothermic for cumulenic chains only. Perturbations of the ideal structure, such as bending of the chains or modifications to the structure of their termination, affect the oxidation mechanism and can make the cleavage reaction exothermic for polyynic chains as well. These results contribute to the interpretation of the available experimental results and reveal atomic-scale details of the oxidation process,. thus allowing predictions on the chemistry of nanostructured carbon surfaces and suggesting possible new directions for the study of the chemical stability of carbynoid structures.