Ab Initio Study of the Structure of Oriented Films of Linearly Chain Carbonстатья
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Дата последнего поиска статьи во внешних источниках: 9 июля 2015 г.
Аннотация:Ab initio study of oriented carbon films consisting of bent carbon chains closely packed into a hexagonal cell
has been reported. A new structural model of films has been presented. It has been shown that hydrogen
impurity is necessary for the stabilization of their structure. Interatomic distances in the film both between
chains and along them, as well as the bending angle of carbon chains, have been determined. It has been
shown that carbon atoms in the chains have a polyene bond. The distances between chains (5.0 Å) theoreti
cally determined in this work are in excellent agreement with the previously reported experimental data. The
analysis of the electronic density of states shows that these films have the dielectric properties with a band gap
of about 0.43 eV. The distribution of the charge density along the chains in the film has been studied, which
makes it possible to propose a model of the structural instability of such films.