Av. Okotrub et al., X-ray emission studies of the valence band of nanodiamonds annealed at different temperatures, J PHYS CH A, 105(42), 2001, pp. 9781-9787
X-ray emission spectroscopy has been applied to examine the electronic stru
cture of onion-ne carbon (OLC) generated by the annealing treatment of nano
diamonds (ND). The C K alpha spectra of OLC produced in the temperature ran
ge of 1600-1900 K were found to be markedly different from the spectrum of
particles formed at 2140 K and to be characterized by better ordering of gr
aphitic shells. The latter spectrum was shown to be very similar to the C K
alpha of polycrystalline graphite, while the former ones exhibited a signi
ficant increase of the high-energy maximum that might be caused by the defe
ct structure of graphitic networks forming at the intermediate temperatures
. The experimental spectra were compared with the theoretical spectra from
quantum-chemical semiempirical AM1 calculation of several models: a fullere
ne molecule, C-240, having icosahedral structure, a C-240 molecule incorpor
ating a greater number of nonhexagonal rings, and a holed structure formed
by removing pentagons from the icosahedral molecule. The density of high-en
ergy electronic states in the valence band of the graphitic cage was found
to be practically invariant to a change in ring statistics but to significa
ntly increase because of localization of electrons on the zigzag sites of a
hole boundary.