Study of The Effects of Some Organic Monomers on The Electronic Structure For C20 Cage Fullerene
1حيدر محمد عبدالجليل،
2صبا رزاق سلمان،
1بشائر صالح بيعي،
1علياء حفظي عباس،
1نهلة عبد المهدي محمود،
1حامد ابراهيم عبود
Abstract
Three parameters Lee-Yang-Parr B3LYP density functional theory calculations are applied for C20 cage fullerene some organic monomers included thiophene, furan, vinyle and pyrrole are used to interact on C20 cage. The computations are carried out the large 6-31G(d,p) basis sets.The results declare that the used monomers all have large band gap, and the monomers – fullerene composites have narrow band gap of these composites can lead to materials that can absorb solar radiation.
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