title: A DFT study on the central-ring doped HBC nanographenes.
abstract: Nanographenes (NGs) are a segment of graphene whose dangling bonds are saturated with hydrogen atoms, introducing different properties and promising applications. Here we investigate the electronic, thermodynamic, optical, and structural properties of four C36X3Y3H18NGs (X=B, and Al; and Y=N, and P) based on the density functional theory calculations. It was mainly found that 1) BN-NG is planar molecule and the others are buckybowl-shaped ones, 2) The bowl-to-bowl inversion Gibbs free energies (ΔG#) of buckybowl shaped NGs are very huge and the rate constant is very small, hindering the inversion, 3) The relative energetic stability order based on the standard enthalpy of formation (ΔHf°) is as BN>AlN>BP>AlP, which the BN, and AlN doped NGs are stable at room temperature but the BP and AlP doped ones are instable, 4) The electrical conductivity order of magnitude is inverse of that of stability, 5) An exciton binding energy is predicted in the range of 0.57-0.75eV for the NGs which corresponds to Frenkel exciton type, 6) the NGs are not soluble in organic solvent in agreement with the experimental results and is partially soluble in water solvent with Gibbs free energy of solvation (ΔGsolv) in the range of -6.1 to -10.1kcal/mol.
authors.affiliation: Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran.
authors.forename: A
authors.initials: A
authors.lastname: Hosseinian
authors.affiliation: Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran.
authors.forename: A
authors.initials: A
authors.lastname: Bekhradnia
authors.affiliation: Department of Chemistry, Payame Noor University, Tehran, Iran.
authors.forename: E
authors.initials: E
authors.lastname: Vessally
authors.affiliation: Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran. Electronic address: l_edjlali@iaut.ac.ir.
authors.forename: L
authors.initials: L
authors.lastname: Edjlali
authors.affiliation: Department of Chemistry, University of Maragheh, Maragheh, Iran.
authors.forename: M D
authors.initials: MD
authors.lastname: Esrafili
mesh_terms: D004583:Electrons; D006108:Graphite / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D053758:Nanoparticles / Q000737:chemistry*; D011084:Polycyclic Aromatic Hydrocarbons / Q000737:chemistry*; D011789:Quantum Theory; D012995:Solubility; D013056:Spectrophotometry, Ultraviolet; D013816:Thermodynamics
chemical_list: D011084:Polycyclic Aromatic Hydrocarbons; D006108:Graphite
keywords: DFT; Electronic properties; Nanographene; Stability