Symmetrizing structure and enhancing IR spectra of aluminum clusters by carbon-core doping Fedor Naumkin Faculty of Science, Ontario Tech University (UOIT), Canada Composite nanosystems such as cluster interfaces can have theoretically and practically attractive properties, likely different from those of the corresponding counterparts at both molecular and macroscopic scales. Here we present a study of species of a mixed composition, representing interfaces at the molecular scale between technologically relevant materials such as carbon and aluminum. Specifically, core−shell C 8 @Al n (n = 16,18) species and their C 8 Al n isomers with the externally attached carbon and aluminum components are investigated at a DFT level in terms of structures and stabilities, charge distributions and polarities, electron affinities and ionization potentials, IR spectra and reactivity parameters. Interesting findings include the possibility to stabilize and shape aluminum cluster into a more symmetric structure (and thus make a convenient potential building block) by inserting a suitable molecular-carbon skeleton or even by attaching it from outside. In particular, the systems shows a correlation between closing the atomic (aluminum) and electronic shells. Another curious feature is the dependence of polarity on spin multiplicity for some systems, which suggests potential molecular− electronic applications. The composite species demonstrate much brighter IR spectra as compared to the separated components, also highly focused for the core−shell isomers. A related interesting aspect is the apparent reflections of the system structural details in the IR spectra features (line intensities and separations) via corresponding vibrations, which may facilitate experimental analysis of structure and detection of the system formation and transformation, as well as potentially enable the way of achieving desirable optical characteristics by a geometric design. On the other hand, the aluminum component’s reactivity is found to be affected rather weakly by such carbon-core doping. References 1. F. Y. Naumkin, J. Phys. Chem. A 125 (2021) 5738–5744.
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