Open AccessОптическое поглощение гибридных молекулярных кластеров С-=SUB=-32-=/SUB=-Н-=SUB=-24-=/SUB=-, С-=SUB=-32-=/SUB=-Н-=SUB=-36-=/SUB=- на основе фрагментов даймондена и графена
Author(s) -
М.С. Чекулаев,
С.Г. Ястребов
Publication year - 2021
Publication title -
pisʹma v žurnal tehničeskoj fiziki
Language(s) - English
Resource type - Journals
eISSN - 1726-7471
pISSN - 0320-0116
DOI - 10.21883/pjtf.2021.04.50639.18413
Subject(s) - spectral line , density functional theory , extinction (optical mineralogy) , dangling bond , graphene , interstellar medium , materials science , molecular physics , atomic physics , hydrogen , physics , chemistry , computational chemistry , nanotechnology , astrophysics , optics , quantum mechanics , galaxy
Using the density functional theory (DFT), the geometry optimised for molecular clusters C32H24 and C32H36, constructed with a hybrid of fragments of diamondene and graphene with the dangling bonds passivated with hydrogen. The time-dependent DFT allowed calculating molar extinction spectra of the clusters. The comparison of the calculated spectra with the results of astrophysical observations evidence on a possible contribution of the clusters to the extinction spectrum of light by the carbon-based constituent of the interstellar medium.