Оптическое 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

Abstract

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.