2013/07/17 by Иван А. Денисов, Ivan A. Denisov, Denisov, Ivan A. +8 · 1 citation
Earth and Planetary Sciences · Materials Science · Physics and Astronomy · #Atomic and Molecular Clusters (physics.atm-clus) #Chemical Physics (physics.chem-ph) #Diamond and Carbon-based Materials Research #FOS: Physical sciences #Force Microscopy Techniques and Applications #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #Quantum Physics (quant-ph) #cond-mat.mtrl-sci #physics.atm-clus #physics.chem-ph #quant-ph
paper · pdf · doi:10.48550/arxiv.1307.4633
11 pages, 9 figures. The article was submitted to the Journal of Siberian Federal University
openalex publication_date 2013/07/17 · arxiv created 2013/07/24 · arxiv updated 2013/07/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/01
The existence and localization of collective electron states for nanodiamond particles were studied both by solving a one-particle one-dimensional Schrödinger equation in the 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: collective bonding orbitals resembling the 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 unpaired electrons are intrinsic to nanodiamond. Their subsurface localization is described in terms of surface compression arising from a self-consistency condition of the electron-nuclear wavefunction. Intrinsic spin existence is supposed to result from the collective and spread nature of subsurface orbitals, allowing spin-density fluctuation effects to become significant on this length scale. Suggested model allows to explain free spins of nanodiamond exhibited in experiments.