TY - JOUR ID - 85215 TI - Study of the Ionization Potential, Electron Affinity and HOMO-LUMO Gaps in the Smal Fullerene Nanostructures JO - Chemical Review and Letters JA - CRL LA - en SN - 2676-7279 AU - Heidari Nezhad Janjanpour, Musa AU - Vakili, Mahshad AU - Daneshmehr, Shahla AU - Jalalierad, Khodadad AU - Alipour, Fatemeh AD - Department of Chemistry, Payame Noor University, P. O. Box: 19395-4697 Tehran, Iran AD - Young Researchers and Elite Club, Miyaneh Branch, Islamic Azad University, Miyaneh, Ir AD - Young Researchers and Elite Club, Mashhad Branch, Islamic Azad University, Mashhad, I Y1 - 2018 PY - 2018 VL - 1 IS - 2 SP - 45 EP - 48 KW - Fullerene KW - C20-C30 KW - Carbon nanoclusters KW - HOMO–LUMO energy gap KW - DFT DO - 10.22034/crl.2018.85215 N2 - 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 UR - https://www.chemrevlett.com/article_85215.html L1 - https://www.chemrevlett.com/article_85215_e9635b03cc316a08d04dd127fa993261.pdf ER -