Collective electronic states of nonuniformly compressed nanodiamonds
Description
The dataset includes the results of ab initio computations of ground state wavefunctions of diamondoids C78H64 , C123H100 and C211H140 at the DFT R-B3LYP/6-31G(d,p) level of theory. Input files for computation pipeline are also provided. You can encode (7z) and view GAMESS output files using VMD software. You will see three distinct classes of collective orbitals: collective bonding states resembling modulated particle in a box solutions; surface-localized non-bonding conductive Tamm states and subsurface-localized bonding states for nonuniformly compressed nanodiamond (s > 0). The collective states despite their importance are rarely used to describe the electron structure of dielectric materials. The nature of the unrelated to impurities unpaired spins found experimentally in the nanodiamond is still under discussion. We propose the explanation of their nature in terms of the collective electron states. The existence of the unpaired spins is supposed to result from the spin-density fluctuation effects significant on the nanoscale collective and spread subsurface states. Find more in the article: Ivan A. Denisov, Andrey A. Zimin, Leslie A. Bursill, Peter I. Belobrov. Nanodiamond collective electron states and their localization // Journal of Siberian Federal University. Mathematics & Physics. 2014. Vol. 7, № 1. P. 35–45.