The Influence of Hydrogen Impurities on the Atomic and Electronic Structures of Carbyne Crystalsстатья
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Дата последнего поиска статьи во внешних источниках: 9 июля 2015 г.
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.