Volume 10, Issue 4 (Iranian Journal of Physics Research, Winter 2011)                   IJPR 2011, 10(4): 301-308 | Back to browse issues page

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Javanbakht S, Jalali Asadabadi S. C atom endohedral doping effect on the bond lengths in the crystal structure of fcc-C60. IJPR. 2011; 10 (4) :301-308
URL: http://ijpr.iut.ac.ir/article-1-594-en.html
University of Isfahan
Abstract:   (16897 Views)
Single and double equilibrium bond lengths of the fcc-C60 crystal were calculated in the absence and presence of the endohedral C atom as an impurity doped into each C60 cluster, i.e., fcc-C@C60, by means of fully-relaxed self-consistent calculations within the density functtional theory (DFT) employing the full potential-augmented plane waves plus local orbital (FP-APW+lo) method. The result shows that the single and double bond lengths were decreased for the doped case of fcc-C@C60 when compared with the pure fcc-C60. The reduction in the bond lengths by the carbon impurity doping is attributed to the bond alternation effect and reduction of the symmetry in the C60 molecule. The result shows that the impurity injection gives rise to change in the electron charge distribution and as a result to change in electronic properties.
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Type of Study: Research | Subject: General

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