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The Influence of Hydrogen Impurities on the Atomic and Electronic Structures of Carbyne Crystalsстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 9 июля 2015 г.
- Авторы: Korobova Yu G., Bazhanov D.I., Khvostov V.V., Guseva M.B.
- Журнал: Moscow University Physics Bulletin
- Том: 68
- Номер: 1
- Год издания: 2013
- Издательство: Allerton Press
- Местоположение издательства: New York, N.Y., United States
- Первая страница: 38
- Последняя страница: 44
- DOI: 10.3103/S0027134913010128
- Аннотация: An ab initio DFT study of atomic and electronic structure of carbyne crystals was carried out. The influence of hydrogen impurities on carbyne structure was investigated. Calculations with atomic relaxations showed that carbon chains in the carbyne crystal structure are bowlike curves; freeenergy calculations showed that the most probable lengths of those chains are four and six atoms, which is in a good agreement with experiments. Carbynecrystal electronicstructure analysis showed that there is a small gap of 0.09 eV near the Fermi level in fouratom carbyne, while there is no such gap in sixatom carbyne. In studying the influence of hydrogen impurities on the atomic and electronic structure of carbyne crystals, hydrogen atoms were embedded in two directions: across and along carbon chains in the crystal. As a result we found that the crystal structure is not distorted in the case of hydrogen embedded across the chains, while the type of bond ing between carbon atoms in carbon chains in the carbyne crystal structure depended on the impurity con centration. The crystal structure was distorted when hydrogen was embedded along the chains. The concen tration of impurities influences the conductivity of a carbyne crystal.
- Добавил в систему: Коробова Юлия Геннадьевна