Dipole polarizability of nanodiamonds and related structuresстатья
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Дата последнего поиска статьи во внешних источниках: 19 декабря 2017 г.
Авторы:
Sabirov D.S. ,
Osawa E.
Журнал:
Diamond and Related Materials
Том:
55
Год издания:
2015
Издательство:
Elsevier BV
Местоположение издательства:
Netherlands
Первая страница:
64
Последняя страница:
69
DOI:
10.1016/j.diamond.2015.03.009
Аннотация:
In the present work, mean dipole polarizabilities of the nanodiamonds and the related nanostructures modified with nitrogen vacancy centers or surface functional groups F and OH have been studied by DFT methods. Linear correlation between the mean polarizability and the size of nanodiamonds has been justified. It opens opportunities for prediction of polarizabilities of larger nanodiamond particles without high-cost quantum-chemical calculations. Introducing nitrogen vacancy centers slightly increases the resulting mean polarizability due to the repulsive interactions of lone pairs of N atoms (in A, B, and N3 centers) or unpaired electron (C center). Mean polarizabilities of polyfluorinated and polyhydroxylated nanodiamonds have been calculated for model structures with isolated, focal, and compact arrangements of the F/OHs on the surface. The enhancement of polarizability over the expected additive value has been found for nanodiamonds with compact placement of F/OH and in the case of the polyhydroxylated nanodiamond with the isolated OH groups. © 2015 Elsevier B.V. All rights reserved.
Добавил в систему:
Сабиров Денис Шамилевич