Open AccessЦепочки карбинофуллеренов C-=SUB=-20-=/SUB=-
Author(s) -
А.И. Подливаев,
Л.А. Опенов
Publication year - 2019
Publication title -
fizika tverdogo tela
Language(s) - English
Resource type - Journals
eISSN - 1726-7498
pISSN - 0367-3294
DOI - 10.21883/ftt.2019.04.47432.341
Subject(s) - arrhenius equation , activation energy , thermal stability , thermal , molecular dynamics , chain (unit) , materials science , thermodynamics , chemical physics , crystallography , chemistry , computational chemistry , physics , organic chemistry , astronomy
The results of computer simulation of a new one-dimensional carbon structure representing chains composed of C_20 carbinofullerenes are presented. Their binding energies are determined. Their thermal stability is studied by the method of molecular dynamics. The resistance of chains to stretching is also studied. It is shown that breaking the bond between adjacent carbinofullerene moieties in the chain is a preferred channel for thermal and deformational destruction. The ultimate strains of chains and also the temperature dependence of their lifetime until the time of decay are determined. Using different approaches, the activation energy values and the frequency factors of the decay process in the Arrhenius law are found.