PBMA–C60 Composite: Thermal Decomposition, Experiments in Mass-Spectrometer, and Quantum Chemical Modeling

Abstract

In this paper we discuss mass-spectrometric thermal decomposition experiments with submicron films of neat polybutylmethacrylate, PBMA, and PBMA-fullerene C60 composite. The experiment registers thermal desorption mass-spectra (TDMS) that is the monomer desorption rate versus time upon gradual heating the PBMA films in the given temperature regime. The spectra provide information on the amount of the monomer desorbed at different decomposition stages upon heating the given amount of film material as well as on the spectral shape changes. It is shown that both the amount of monomer and the TDMS spectral shape are sensitive to the presence of fullerene and ultraviolet irradiation. The experimental results are discussed in terms of quantum chemical models of binding. The DFT/B3LYP/3-21G level of theory was used. The BMA-C60 structures which can yield different amounts of monomer have been compared.