Structures and electronic properties of C12Si8X8 (X = H, F, and Cl)


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The structural stabilities and electronic properties of C12Si8X8 where X = H, F, and Cl are probed on the basis of density functional theory at the B3LYP/6-311++G**//B3LYP/6-31+G* level. Vibrational frequency calculations show that all the systems are true minima. The infrared spectra of the most stable C12Si8X8 molecules are simulated to assist further experimental characterization. The functionalized structures and energy gaps between the highest occupied molecular orbital, HOMO, and the lowest unoccupied molecular orbital, LUMO, have been systematically investigated. It seems that C12Si8H8 has more stability against electronic excitations via increasing the HOMO–LUMO gap comparing with C12Si8Cl8 and C12Si8F8. High charge transfer on the surfaces of our stable compounds, provokes further investigations on their possible application for hydrogen storage. The addition reaction energies of C12Si8X8 are high exothermic, and C12Si8F8 is more thermodynamically accessible.

Sobre autores

F. Naderi

Department of Chemistry, Shahr-e-Qods Branch

Autor responsável pela correspondência
Email: fnaderi2@Yahoo.com
Irã, Tehran

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