Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2014

Ключевые слова: Collective electron states, Nanodiamond, Nanodiamond paramagnetism, Nanoscale, Spin-density fluctuations, Subsurface electron states, Tamm states

Аннотация: The collective states despite their importance are rarely used to describe the electron structure of di- electric 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 non- uniformly 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. © Siberian Federal University. All rights reserved.

Журнал: Journal of Siberian Federal University - Mathematics and Physics

Выпуск журнала: Vol. 7, Is. 1

Номера страниц: 35-45

• Denisov I.A. (MOLPIT, Institute of Fundamental Biology and Biotechnology, Siberian Federal University, Svobodny, 79, Krasnoyarsk, 660041, Russian Federation)
• Zimin A.A. (MOLPIT, Institute of Fundamental Biology and Biotechnology, Siberian Federal University, Svobodny, 79, Krasnoyarsk, 660041, Russian Federation)
• Bursill L.A. (School of Physics, The University of Melbourne, PO BOX 339, Carlton North VIC 3054, Australia)
• Belobrov P.I. (MOLPIT, Institute of Fundamental Biology and Biotechnology, Siberian Federal University, Svobodny, 79, Krasnoyarsk, 660041, Russian Federation, Kirensky Institute of Physics and Institute of Biophysics SB RAS, Akademgorodok, 50/50, Krasnoy)

• Scopus
• Ядро РИНЦ (eLIBRARY.RU)