Author/Authors :
Ghiasi, Reza Department of Chemistry - Faculty of Basic Science - East Tehran Branch, Islamic Azad University, Tehran , Bharifar, Hadi Department of Nanotechnology - Faculty of Advanced medical technologies - Tehran University of Medical sciences, Tehran , Hosseinzade, Simzar Department of Nanotechnology - Faculty of Advanced medical technologies - Tehran University of Medical sciences, Tehran , Zarinfard, Mohammad Ali Department of Nanotechnology - Faculty of Advanced medical technologies - Tehran University of Medical sciences, Tehran , Hakimyoun, Amir Hossein Department of Nanotechnology - Faculty of Advanced medical technologies - Tehran University of Medical sciences, Tehran
Abstract :
The structural and electronic properties of C24-2nBn Nn and M@ C24-2nBn Nn (M= alkaline and earth alkaline metals; n=3 and 6) molecules are studied using the Density Functional Theory (DFT). It was found that the most interaction is in M@ C24-2nBn Nn complexes (M=Be, Mg; n=3 and 6). The negative nucleus-independent chemical shifts confirm that C24-2nBn Nn (n=3 and 6) cages exhibit aromatic characteristics. The molecular analysis reveals a linear correlation between isotropic polarizability values and HOMO-LUMO gaps energies in stable complexes.
Keywords :
C26 molecule , C20B3N3 molecules , Density Functional Theory (DFT) , interaction energies
