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The formation of dimerized molecules of C60 and their solids by Narinder Kaur; Shuchi Gupta; Keya Dharamvir; V.K. Jindal is a Materials Science article available to read on EtoBox.

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The formation of dimerized molecules of C 60 was studied using the Brenner potential. Several structures are obtained which have been classified into three categories, viz., dumbbells, and fused and coalesced dimers, similar to those obtained earlier, using the Tersoff potential. However, there are differences in the binding energies obtained using these two potentials. From these formations, we chose four forms of the composite dimer molecule as cyclo dumbbell, peanut, capped armchair (5,5) and zigzag nanotubes (10,0) to form crystalline solids. Calculations have been performed by placing them in various crystal structures, i.e. monoclinic, hexagonal and cubic close packed. To obtain stable dimerized crystal structures, the dimer molecules are considered to be rigid, interacting via atomatom interaction of 6-exponential form. The monoclinic phase has been found to be energetically most stable for each of the dimers. Various structural, thermodynamic and phonon related properties of the stable dimer phases were investigated.

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Author

Narinder Kaur; Shuchi Gupta; Keya Dharamvir; V.K. Jindal

Publisher

Elsevier Science; Elsevier ; Elsevier Ltd.; Elsevier BV (ISSN 0008-6223)

Published

2008

Language

EN

Field

Materials Science (Physical Sciences)