A THEORETICAL INVESTIGATION ON VIBRATIONAL INFRARED SPECTRA OF SinMn2+ ATOMIC CLUSTERS (n = 5-9)

Nguyen Thi Mai

Abstract


Comparison between measured vibrational infrared spectra and corresponding computed ones has been used as a powerful approach to assign the ground state geometry of isolated atomic clusters. Nevertheless, the coexistence of more than one stable isomers often makes the geometrical assignment practically more challenging especially for large-size and doped species. In this study, we report the vibrational infrared spectra of most stable SinMn2+ clusters (n=5–9) using density functional theory calculations. An attempt has been made to theoretically construct infrared spectra of the investigated clusters in case of more than one stable isomers coexisting. The finding results would serve as fringerprints for further structural identification of interested clusters.

 


Keywords


silicon cluster doped manganese, density functional theory, infrared spectroscopy.

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DOI: https://doi.org/10.15625/2525-2518/56/1A/12501

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Published by Vietnam Academy of Science and Technology