Computational Studies of Defects in Nanoscale Carbon Materials

May 11, 2009 to May 13, 2009
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Chemistry of different carbon nanoforms

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Between 0D fullerenes and 2D graphene there exists a wide range of exotic carbon nanoforms. The underlying structural differences of such materials can fundamentally alter their reaction chemistry and mechanical and electronic properties. As well as showing different local curvature these can also show variation in edge sites and continuity. Variations in inter-layer interaction and curvature can in some forms compete energetically. Other forms can also be constructed via combinations of dislocations ('rolling') and disclinations ('coning').

Using first principles calculations we examine specific examples where these effects modify the underlying chemistry properties of these materials, such as their oxidation behaviour and mutual interaction. Structures such as carbon nanohorns can exhibit hybrid chemistry (both fullerene- and graphene- like) which can be exploited to control their functionalisation chemistry.


I. Suarez-Martinez, M. Monthioux, C.P. Ewels. Fullerenes interaction with nanohorns. J. Nanosci. Nanotechnol. Accepted

G. Van Lier, C.P. Ewels, M. Cases-Amat, I. Suarez-Martinez, P. Geerlings. Comparison between early stage oxygenation behavior of fullerenes and carbon nanotubes. J. Nanosci. Nanotechnol. Accepted