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Issue 17, 2014
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A computational study of ‘Al-kanes’ and ‘Al-kenes’

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Two novel series of ‘Al-kanes’ (CnAl2n+2) and ‘Al-kenes’ (CnAl2n) have been studied theoretically in order to shed light on their structure, stability and properties. Density functional calculations suggest that the structures tend to be dictated by the constituent aluminium atoms, rather than the carbon backbone. This is the net effect of the aluminiums attempting to adopt preferred close-packed structures. Calculated energetics suggest a special stability of clusters with n(C) = 2 and 4 in both series and plausible interpretations are suggested.

Graphical abstract: A computational study of ‘Al-kanes’ and ‘Al-kenes’

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The article was received on 04 Nov 2013, accepted on 17 Dec 2013 and first published on 18 Dec 2013

Article type: Paper
DOI: 10.1039/C3CP54662D
Citation: Phys. Chem. Chem. Phys., 2014,16, 7697-7709

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    A computational study of ‘Al-kanes’ and ‘Al-kenes’

    B. J. Irving and F. Y. Naumkin, Phys. Chem. Chem. Phys., 2014, 16, 7697
    DOI: 10.1039/C3CP54662D

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