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We report adsorption energies, structures, energy gap (Eg), charge transfer, and electronic properties of carbon monoxide (CO) on primary, cation Li-, Li-, and two Li-encapsulated fullerene-like beryllium oxide (Be16O16, Li+@Be16O16, Li@Be16O16, and 2Li@Be16O16, respectively) for several adsorption states. The results have been interpreted by DFT calculations. The presented evidence shows that the...
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