Influence of superalkali oxides on structural,electrical and optical properties of C24 fullerene nanocluster: A theoretical study |
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| Institution: | 1. Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education, Shanxi Normal University, Linfen, 041004, People’s Republic of China;2. School of Chemistry and Materials Science, Shanxi Normal University, Linfen, 041004, People’s Republic of China;3. Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, People’s Republic of China;1. Golestan Rheumatology Research Center, Golestan University of Medical Science, Gorgan, Iran;2. Physics Department, Faculty of Sciences, Golestan University, Gorgan, Iran;3. Department of Chemistry, Azadshahr Branch, Islamic Azad University, Azadshahr, Golestan, Iran;4. Young Researchers and Elite Club, Behshahr Branch, Islamic Azad University, Behshahr, Iran;1. Indian Institute of Technology Bombay, Mumbai 400076, India;2. High Pressure and Synchrotron Radiation Physics Division, Bhabha Atomic Research Centre, Bombay, Mumbai 40085, India;3. Homi Bhabha National Institute, Mumbai 400094, India |
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| Abstract: | The influence of superalkali oxides on structural, electrical and the optical properties of 6-5 isomer of C24 fullerene nanocluster was investigate using DFT calculations. It was shown that the structure of fullerene was drastically affected by adsorption of M3O on its surface and as a result of all bonding lengths, was subsequently changed. DOS results showed that the Eg of C24 in presence of M3O (M=Li, Na, K) was fairly changed so that the electronic properties and electrical conductance of C24 were not affected by M3O adsorption. Based on the results of NBO calculations, specifically on MEP surfaces and HOMO-LUMO distribution, the charge was transferred from M3O to C24 fullerene; therefore, the M3O is the positive head of complexes and in an electric field it is oriented toward the negative pole. The calculated polarisability(α) and the first hyperpolarisability(β0) values indicated that the adsorption of M3O on exterior surface of C24 fullerene has had a drastic effect on the optical response of C24 fullerene and caused a large increase in α and β0 values. TD-DFT calculations were also carried out in order to confirm the β0 values. This work theoretically devises novel C24-based nanostructures via interaction with Superalkali Oxides in order to promote, their potential applications in electronic devices and high-performance NLO materials. |
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