Quantum-Chemical Study of Structural Stone–Wales Defect in Functionalized Fullerene C20

Faculty Science Year: 2018
Type of Publication: ZU Hosted Pages:
Authors:
Mahmoud Ali Abdullah Mohamed Salem
Journal: Bulletin of the Lebedev Physics Institute Springer Nature Volume:
Keywords : Quantum-Chemical Study , Structural Stone–Wales Defect , Functionalized    
Abstract:
The formation energy and the Stone–Wales defect structure in fullerene C20 doped with one of the functional groups H, Cl, F, or OH are calculated within the density functional theory. It is shown that the functional group type and the bindi
    
     
 
       

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