Electronic and structural properties of Ti9XO20 (X=Ti,C, si,Ge, Sn and pb) clusters: A DFT study |
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| Affiliation: | 1. Facultad de Ingeniería, Universidad Autónoma de Puebla, Apartado Postal J-39, Z.C. 72570 Puebla, Mexico;2. Facultad de Ingeniería Química, Universidad Autónoma de Puebla, Z.C. 72570 Puebla, Mexico;3. Instituto de Ciencias Físicas-UNAM, Av. Universidad S/N, Col. Chamilpa, Z.C. 062210 Cuernavaca, Morelos, Mexico;4. Instituto Tecnológico de Puebla. Av. Tecnológico, #420 Colonia Maravillas, Z.C. 72220 Puebla, Mexico;1. CEA, LITEN, 17 rue des Martyrs, 38054 Grenoble Cedex 9, France;2. CEA-CNRS, UJF Group Nanophysique et Semi-conducteurs, 38054 Grenoble Cedex 9, France;1. Amirkhanov Institute of Physics Russian Academy of Sciences, Dagestan Science Centre, Makhachkala, Russia;2. Prokhorov General Physics Institute Russian Academy of Sciences, Moscow, Russia;3. Dagestan State University, Makhachkala, Russia;4. Institute of Geothermal Problems Russian Academy of Sciences, Dagestan Science Centre, Makhachkala, Russia;5. Instituto de Física, Universidade Federal Fluminense, Av. Gal. Milton Tavares de Souza s/n, 24210-346 Niterói, RJ, Brazil;1. Physics and Astronomy Department, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia;2. Laboratory of Nanosciences Research (LNR), E.A. n°4682, UFR Sciences, University of Reims, 21 rue Clément Ader, 51685 Reims cedex 02, France;3. Faculty of Electrical Engineering, Czestochowa University Technology, Armii Krajowej 17, Pl-42-201 Czestochowa, Poland;4. Lviv National University of Veterinary Medicine and Biotechnologies, Department of Inorganic and Organic Chemistry, 79010 Lviv, Ukraine;5. Chemical Department, Eastern European National University, Voli 13, Lutsk 43025, Ukraine;6. Department of Physics, Eastern European National University, Voli 13, Lutsk 43025, Ukraine |
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| Abstract: | The electronic and structural properties of Ti9XO20 (X=Ti, C, Si, Ge, Sn and Pb) clusters have been obtained in the density functional theory (DFT) framework. The changes in the bond length, binding energy, frontier orbitals, and electronic potential have been fully analyzed when one titanium atom in the (TiO2)10 cluster is replaced by elements with four valence electrons. When one titanium atom is substituted by one carbon atom, a charge excess among the guest and the surrounding oxygen atoms is generated, which is approximately 1.5 times that of the pristine case, and this structure has been shown to be the most stable among the studied systems. In addition, the Ti10O20–Cd2 and Ti9CO20–Cd2 clusters exhibit HOMO–LUMO gaps that have decreased by 0.58 and 2.12 eV, respectively, with respect to the bare cases. |
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| Keywords: | Electronic structure and bonding characteristics Density-functional theory Interatomic distances and angles |
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