Journal of Siberian Federal University. Mathematics & Physics / Nanodiamond Collective Electron States and their Localization

Full text (.pdf)
Issue
Journal of Siberian Federal University. Mathematics & Physics. 2014 7 (1)
Authors
Denisov, Ivan A.; Zimin, Andrey A.; Bursill, Leslie A.; Belobrov, Peter I.
Contact information
Denisov, Ivan A.:MOLPIT, Institute of Fundamental Biology and Biotechnology, Siberian Federal University, Svobodny, 79, Krasnoyarsk, 660041 Russia; ; Zimin, Andrey A.:MOLPIT, Institute of Fundamental Biology and Biotechnology, Siberian Federal University, Svobodny, 79, Krasnoyarsk, 660041Russia; ; Bursill, Leslie A.:School of Physics, The University of Melbourne, PO BOX 339, Carlton North VIC 3054, Australia; ; Belobrov, Peter I.:MOLPIT, Institute of Fundamental Biology and Biotechnology, Siberian Federal University, Svobodny, 79, Krasnoyarsk, 660041 Kirensky Institute of Physics & Institute of Biophysics SB RAS Akademgorodok, 50/50, Krasnoyarsk, 660036 Russia;
Keywords
nanodiamond; nanoscale; collective electron states; Tamm states; subsurface electron states; nanodiamond paramagnetism; spin-density fluctuations
Abstract

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 collec- tive electron states. Collective states are studied by solving a one-particle one-dimensional Schr¨odinger 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 were found: 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. 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

Pages
35–45
Paper at repository of SibFU
https://elib.sfu-kras.ru/handle/2311/10135