Graphitized carbon optimized energies

Fig. 7. Strain energy per carbon (total energy minus total energy extrapolated for the graphite sheet) as a function of nanotube radius calculated for unoptimized nanotube structures (open squares) and optimized nanotube structures (solid circles). Solid line depicts inverse square relationship drawn through point at smallest radius.

In this model, it has been assumed that the incident ions cause a preferential displacement of the graphitic carbon and increase the possibility of sp diamond-like bond formation in the optimal ion energy range. This assumption is based on the values of the displacement threshold of graphite and diamond as 30 eV and 80 eV respectively. Robertson observed that the values are actually much closer to each other, namely, in the range of 25-42 eV for graphite and in the range of 37-45 eV for diamond. 

Table 5.1 Molecular interaction energy values for saccharides on graphitized carbon calculated using the MM2 program. MIPS, MIVW, MIHB and MIES represent the molecular interaction energy value of the final (optimized) structure, the van der Waals energy, the hydrogen-bonding energy, and the electrostatic energy (kcal mol ), respectively. tR represents the retention time. Reproduced by permission of Elsevier, ref. 24.

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