Title of article :
Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures
Author/Authors :
Heidari Nezhad Janjanpour ، Musa Department of Chemistry - Payame Noor University , Vakili ، Mahshad Young Researchers and Elite Club - Islamic Azad University, Miyaneh Branch , Daneshmehr ، Shahla Young Researchers and Elite Club - Islamic Azad University, Mashhad Branch , Jalalierad ، Khodadad Department of Chemistry - Payame Noor University , Alipour ، Fatemeh Department of Chemistry - Islamic Azad University, Tabriz Branch
Abstract :
In this work, the theoretical investigations on the buckyball systems including C20, C24, C26, C28, C30 and C19Si were done to study the structures and properties of different carbon nanoclusters. The geometries of all species were performed at the B3LYP and PBE1PBE levels using the 6-31+G (d) basis set. The HOMO–LUMO energy gap, ionization potential, electron affinity, chemical potential, electronegativity, global hardness and softness, electrophilicity and maximum amount of electronic charge of studied clusters were computed. The results showed that the computed electronic properties were considerable influenced by the size of different carbon nanoclusters. The Si atom doped instead of the carbon atom in C20 was investigated
Keywords :
Fullerene , C20 , C30 , Carbon nanoclusters , HOMO–LUMO energy gap , DFT
Journal title :
Chemical Review and Letters
