Effect of Hydrogen on the Formation of the Atomic Structure of Linear Carbon Chains: An Ab Initio Approachстатья
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Дата последнего поиска статьи во внешних источниках: 9 июля 2015 г.
Аннотация:An ab initio study of the features of the formation of the atomic structure of carbon chains, which are struc
tural parts of films of linear carbon chains, has been performed using the electron density functional theory.
It has been shown that the formation and stabilization of experimentally observed kinks of carbon chains
require the presence of hydrogen impurities in the chamber during the synthesis of linear carbon chains. The
kinks of a carbon chain are formed in the process of the adsorption of hydrogen atoms on a chain. The optimal
kink angle of carbon chains has been determined. The stability of kinks of carbon chains has been estimated
as a function of the length of linear fragments. An additional mechanism has been proposed for the formation
of kinks in carbon chains owing to the joining of short carbon chains with hydrogen ends.