Тип публикации: статья из журнала
Год издания: 2022
Идентификатор DOI: 10.1021/acs.jpcc.2c02098
Аннотация: Understanding the character of superatom molecular orbitals (SAMOs) of fullerenes, especially those of the endohedral fullerenes, can potentially facilitate the utility of these molecules in organic electronics beyond conventional limits. However, the detailed nature of SAMOs in molecular films on substrates has yet to be unraveledПоказать полностью. Using density functional theory, we investigate the wavefunction distributions and electronic structures of SAMO states of a Li@C60 monolayer in dependence on the position of Li within the cage and the type of substrate species. We find that the characteristics of the SAMOs in terms of shape and energy are quite sensitive to the Li position due to different charge redistributions. The substrate affects the intermolecular distances in the Li@C60 films and modifies the widths and dispersion of the SAMO bands while retaining energetics similar to that of the isolated Li@C60 monolayer. The substrate also affects the SAMO effective masses, making it possible to tune them via substrate-induced interaction. A properly chosen substrate can so be beneficial for Li confinement and SAMO stability, reflecting the molecule-substrate interaction and the charge transfer at the interface. These findings provide insights into the design and engineering of SAMOs of molecular films. © 2022 The Authors. Published by American Chemical Society.
Журнал: Journal of Physical Chemistry C
Выпуск журнала: Vol. 126, Is. 37
Номера страниц: 15891-15898
ISSN журнала: 19327447
Издатель: American Chemical Society