INVESTIGATION ON THE ADSORPTION OF THE POTASSIUM ATOM ONTO C20 FULLERENE SURFACE
Küçük Resim Yok
Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
In this study, based on the Density Functional Theory (DFT), we examined the structural andelectronic properties of potassium (K) atoms doped fullerene (C20K).Structural optimizationcalculations were performed without any symmetry restrictions for the three distinctformations, namely, \"pentagon\", \"bridge\" and \"on-top\", in which K atom can be adsorbedonto C20 fullerene.The \"pentagon\" structure was obtained as the most stable structure becauseit has a lower total energy value compared to the other two structures.Adsorption energieswere 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 allof 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 canbe considered as a semiconductor material.The results obtained by the adsorption of C20fullerene with K atom are expected to guide future experimental and theoretical studies.
Açıklama
Anahtar Kelimeler
Kaynak
Sakarya Üniversitesi Fen Bilimleri Enstitüsü Dergisi
WoS Q Değeri
Scopus Q Değeri
Cilt
25
Sayı
1
