INVESTIGATION OF THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE

Yıl 2021, Cilt: 25 Sayı: 1, 135 - 140, 01.02.2021

Mehmet Dinçer Erbaş , Ferhat Demiray

Öz

In this study, based on the Density Functional Theory (DFT), we examined the structural and electronic properties of potassium (K) atoms doped fullerene (C20K).Structural optimization calculations were performed without any symmetry restrictions for the three distinct formations, namely, "pentagon", "bridge" and "on-top", in which K atom can be adsorbed onto C20 fullerene.The "pentagon" structure was obtained as the most stable structure because it has a lower total energy value compared to the other two structures.Adsorption energies were calculated as -1.52 eV in the "pentagon" structure, -1.47 eV in the "bridge" structure and -1.41 eV in the "on-top" structure. According to the computed Eads values, adsorption for all of the three distinct structures is chemisorption. The GapHL value for the “pentagon” structure, which is the most stable structure, was calculated as 0.98 eV and this structure can be considered as a semiconductor material.The results obtained by the adsorption of C20 fullerene with K atom are expected to guide future experimental and theoretical studies.

Anahtar Kelimeler

Molecular Structures, Density Functional Theory, C20 fullerene, Potassium, Nanotechnology

Kaynakça

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