Thursday, July 18, 2013

1307.4633 (Ivan A. Denisov et al.)

Nanodiamond Collective Electron States and its Localization    [PDF]

Ivan A. Denisov, Andrey A. Zimin, Leslie A. Bursill, Peter I. Belobrov
Existence and localization of collective electron states in nanodiamond particles were studied both by solving one-particle one-dimensional Schr\"odinger equation in Kronig-Penney potential and by 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. Three distinct classes of collective electron states have been found: bonding orbitals resembling morphology of 3D-modulated particle in a box solutions; surface-localized non-bonding conductive Tamm states and subsurface-localized bonding states for non-uniformly compressed nanodiamond. Quantum-mechanical analysis shows that collective spin states are intrinsic to nanodiamond. Their subsurface localization is described in terms of surface compression arising form self-consistency condition of electron-nuclear wavefunction. Intrinsic spin existence is supposed to result from collective nature of spread subsurface orbitals, allowing spin-density fluctuation effect to become significant on this length scale. Suggested model allows to explain free spins in nanodiamond exhibited in experiments.
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