A DFT study on the central-ring doped HBC nanographenes |
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| Affiliation: | 1. Department of Engineering Science, College of Engineering, University of Tehran, P.O. Box 11365-4563, Tehran, Iran;2. Pharmaceutical Sciences Research Center, Department of Medicinal Chemistry, Mazandaran University of Medical Sciences, Sari, Iran;3. Department of Chemistry, Payame Noor University, Tehran, Iran;4. Department of Chemistry, Tabriz Branch, Islamic Azad University, Tabriz, Iran;5. Department of Chemistry, University of Maragheh, Maragheh, Iran;1. Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Faculty of Science, Tianjin University, Tianjin 300354, China;2. Tianjin Key Laboratory of Film Electronic & Communicate Devices, School of Electronics Information Engineering, Tianjin University of Technology, Tianjin 300384, China;1. Faculty of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht, Iran;2. Department of Mechanical Engineering, Langroud Branch, Islamic Azad University, Langroud, Iran;1. Department of Materials Science and Engineering, University of Rajshahi, Rajshahi, 6205, Bangladesh;2. Bangamata Sheikh Fojilatunnesa Mujib Science and Technology University, Jamalpur, 2012, Bangladesh;3. Department of Physics, Mawlana Bhashani Science and Technology University, Santosh, Tangail, 1902, Bangladesh;4. Department of Electronic and Telecommunication Engineering, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalgonj, 8100, Bangladesh;5. Department of Electrical and Electronic Engineering, International Islamic University Chittagong, Kumira, Chittagong, 4318, Bangladesh;1. Department of Chemistry, Faculty of Basic Sciences, University of Maragheh, P.O. Box 55136-553, Maragheh, Iran;2. Department of Chemistry, Azarbaijan Shahid Madani University, Tabriz, Iran |
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| 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 C36X3Y3H18 NGs (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 0.57–0.75 eV 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 ?10.1 kcal/mol. |
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| Keywords: | Nanographene DFT Electronic properties Stability |
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