PM3 semiempirical method and Density Functional Theory (DFT) calculations of the type (B3LYP) and a Gaussian basis set (6-311G) were carried out for fullerene C60 molecule with its construction units (5radialene, 1,2,3-trimethylene indan, and corannulene), to evaluate the geometrical structure (bond lengths, symmetry, and energetic such as heat of formation ΔH0f, total energy Etot., dipole moment μ, EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), energy gap ΔEHOMO-LUMO), the distribution of electron density and vibration frequencies, all at their equilibrium geometries. Assignment of the vibrations modes was done according to the movement of the atoms as a result of DFT calculation using Gaussian program view. Comparison was done for the distribution of electron density with the expense of vibration frequencies and for the relationship of all the physical and electronic properties of fullerene C60 with its construction units.
Comparison of Physical Properties, Energetic, Vibration Frequencies and Normal Coordinates, for Construction Units of Fullerene C60 Using Quantum Mechanical Calculations
Fullerene molecule
physical properties
energetic
vibrations frequencies
Publication Date
Tue Oct 20 2020
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Fuzzy Semimaximal Submodules
Let R be a commutative ring with unity and an R-submodule N is called semimaximal if and only if Mâ„(Nis a semisimple R-module ).The main objective of this work is to fuzzify this concept
study the basic properties and we investigate the sufficient conditions of F-submodules to be semimaximal .Also the concepts of (simple
semisimple) F- submodules and quotient F- modules are introduced and given some properties .
Let R be a commutative ring with unity and an R-submodule N is called semimaximal if and only if
the sufficient conditions of F-submodules to be semimaximal .Also the concepts of (simple , semisimple) F- submodules and quotient F- modules are introduced and given some properties .
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