Accomplishment the Geometrical and Finding the Electronic features for (3B5)Ag, (3B5)Cd, (3B5)Cr, (3B5)Cu, (3B5)Mo, (3B5)Nb, (3B5)Ni and (3B5)Zn by Utilizing The Quantum Computational method DFT at LanL2Dz and LanL2MB basis sets
DOI:
https://doi.org/10.32792/jeps.v12i2.199Keywords:
DFT, DOS, SOMO, Symmetry, Polarizability, Electrostatic Potential, Energy gapAbstract
This study Density functional theory method have been utilized in order to accomplish the electronic
properties and diagnosis the ligand-metal nanoclusters (3B5)Ag, (3B5)Cd, (3B5)Cr, (3B5)Cu, (3B5)Mo,
(3B5)Nb, (3B5)Ni and (3B5)Zn through sophisticated algorithms in Gaussian 09, Gauss-view 05
programs. Density of states of all coordination complexes nanoclusters in this treatise have been
accomplished by using Gausssum 03 program. The characterstics molecular geometry of the ligandsmetals
nanoclusters, electrostatic potentials (ESP), contour density maps, diagnostics by infrared spectra
(IR), Density of states (DOS), HOMO energy, LUMO energy, SOMO energy, Energy gap (Eg),
ionization potential (I.P), electron affinity (E.A), dipole moment in (Debye) and the polarizability in (a.u).
Photos of electrostatic potentials and contour maps demonstrate that the electronic charges assemble
around some atoms, but disappear around other atoms. Diagnostic by IR shows the active regions and the
wave numbers in (cm-1) unit that correspond to the suitable bond lengths and wavelengths. Density of
states schematics clarifies entity two types of orbitals alpha and beta in the coordination complexes
nanoclusters (3B5)Cd, (3B5)Cr, (3B5)Mo, (3B5)Ni and (3B5)Zn, but only alpha orbitals in the coordination
complexes nanoclusters (3B5)Ag, (3B5)Cu and (3B5)Nb. (Energy of HOMO and LUMO) and Energy gap
(Eg) table summarizes presence two types of materials, semiconductors and insulator, only the
coordination compolexes nanocluster (3B5)Cu has insulator properties. It has energy gap approximately
(6.775 eV), but the other coordination complexes nanoclusters have semiconductor energy gap. Ionization
potential and electron affinity table summarizes strength of donor and acceptor. Dipole moment table
demonstrates that is no zero values of the dipole moment, because all coordination complexes
nanoclusters in this treatise are heterogeneous, i.e. each one of them possess two types of atoms Boron
atom and the metal atom. The maximum value of the average polarizability is for the coordination
complex nanocluster (3B5)Nb, which pretty much equal to (374.2 a.u), hence this coordination complex
nanocluster is the maximum activity among the paradigms in this treatise. All coordination complexes
nanoclusters has the point group symmetry (C2v/C1).
References
Adekoya, D., Qian, S., Gu, X., Wen, W., Li, D., Ma, J., & Zhang, S. (2021). DFT-guided design
and fabrication of carbon-nitride-based materials for energy storage devices: a review. Nano-
Micro Letters, 13(1), 1–44.
Ali, K., Arya, A., Ghosh, P. S., & Dey, G. K. (2016). A first principles study of cohesive, elastic
and electronic properties of binary Fe–Zr intermetallics. Computational Materials Science, 112,
–66. https://doi.org/https://doi.org/10.1016/j.commatsci.2015.09.012
Alwan, A. S. (2020). Density functional theory investigation of (C4H2N2) 3 nanocluster and
(C4H2N2) 3--P, Al, As, B, C and in nanoclusters. AIP Conference Proceedings, 2292(1), 30013.
Alwan, A. S., Ajeel, S. K., & Jabbar, M. L. (2019). Theoretical study for Coronene and Coronene-
Al, B, C, Ga, In and Coronene-O interactions by using Density Functional theory. Univesity Thi-
Qar J, 14(4).
Assadi, M. H. N., & Hanaor, D. A. H. (2013). Theoretical study on copper’s energetics and
magnetism in TiO2 polymorphs. Journal of Applied Physics, 113(23), 233913.
Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R.,
Scalmani, G., Barone, V., Mennucci, B., & Petersson, G. A. (2015). Gaussian 09, revision a. 02;
gaussian, inc: Wallingford, ct, 2009. Google Scholar There Is No Corresponding Record for This
Reference.
Gey, E. (1995). Density-functional theory of atoms and molecules. Zeitschrift Für Physikalische
Chemie, 191(2), 277–278.
Griffiths, D. J. (2005). Introduction to electrodynamics. American Association of Physics
Teachers.
Hauser, A. (2004). Ligand field theoretical considerations. Spin Crossover in Transition Metal
Compounds I, 49–58.
Kassar, M. (2021). Density functional theory investigation?? for? Au? _n,? Au? _nLi??(n= 8, 9)
and Yn, YnCa (n= 6, 8) interactions. University of Thi-Qar Journal, 16(3), 1–23.
Lawrance, G. A. (2013). Introduction to coordination chemistry. John Wiley & Sons.
Mohammed L. Jabbar. (2020). Theoretical study of structural, electronical, and optical properties
for Graphene Nanoribbon with fractal dopants (Al, P, S). Mustansiriyah university.
Oftadeh, M., Naseh, S., & Hamadanian, M. (2011). Computational and theoretical chemistry.
Chemical Physics Letters, 966, 20–25.
Porterfield, W. W. (2013). Inorganic chemistry. Academic press.
Shwya, A., Kassar, M., & Faraj, L. (2020). Density functional theory investigation for Mon and
MonCa interactions (n= 5, 6, 7, 8). Journal of Education for Pure Science-University of Thi-Qar,
(2), 21–32.
Simons, J. (2000). An Introduction to Theoretical Chemistry, Salt Lake City, Utah, University of
Utah. Chemistry Department.
Talib, S. H., & Alwan, A. S. (2022). Geometrical Optimization and Some Electronical Properties
for Pyrrole-Metal Interactions Using DFT, B3LYP Basis Sets Shahad H. Talib*1 & Abbas Sh.
Alwan2, JOURNAL OF OPTOELECTRONICS LASER ISSN: 1005-0086 Volume 41 Issue 7,
Journal of Optoelectronics Laser, 41(7), 1300–1312.
Tomberg, A. (2020). Gaussian 09w Tutorial an Introduction to Computational Chemistry Using
G09w and Avogadro Software
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