فهرس المقالات HOMO- LUMO gap

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  1 - The Interaction between Dopamine and Carbon Nanotube: A DFT and NBO Approach
  M. Hesabi
  The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formatio أکثر

  The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G were carried out to study the interaction of Dopamine with carbon nanotube.The nanotube used in this study, includes 60 C atoms (6, 6) type. Relative and formation energies ofcompounds, Muliken charges, occupancy, the highest occupied molecular orbital (HOMO) and thelowest unoccupied molecular orbital (LUMO), the HOMO-LUMO band gap and the electronicchemical potential (μ) were calculated. The NBO analysis showed there is a hyperconjugativeinteraction between Oxygen and Nitrogen lone — pair electrons of dopamine and a' or I orbitals ofcarbon atom of nanotube. Results indicated that the composite between nanotubes and the Ncentereddopamine is more stable than 01 - centered dopamine and both of them are stable than thesingle agent. تفاصيل المقالة
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  2 - A Theoretical Study on Interaction between Nitrobenzene and Carbon Nanotube (A DFT approach)
  N. Malmir B. Naderi F. Naderi
  The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds أکثر

  The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO band gap were calculated. The parallel direction is morestable than the perpendicular direction. The lower HOMO-LUMO gaps confirm this stability. تفاصيل المقالة
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  3 - DFT Study and Comparison between B6C4Si and C16 Clusters as a Vitamin C Carrier
  T. Ardalan M. Monajjemi H. Aghaie P. Ardalan
  In this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. أکثر

  In this study the chemical properties of B6C4Si and C16 Clusters connected vitamin C have been investigated using density functional theory (DFT). NMR parameters and HOMO- LUMO Gap energy are calculated by using density functional method (B3LYP) with 6-311G* basis set. Calculations show that HOMO- LUMO Gap energy of vitamin C decreases after connecting to B6C4Si or C16 cluster decreasing of HOMO- LUMO Gap energy, causes that vitamin C can act better as an electron donor and antioxidant. The NMR results show that vitamin C connects stronger to B6C4Si cluster in negative charges than positive charge. Thus by creating a negative field, vitamin C can be connected to the B6C4Si cluster and delivered easily by a positive filed. But for C16 cluster, the NMR results are quite different. تفاصيل المقالة