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A Survey on Electronic Structure of the Chlorophyll Molecules Participating in Photosynthesis Process
Mazarei, Mahmood | 2015
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- Type of Document: M.Sc. Thesis
- Language: Farsi
- Document No: 47604 (04)
- University: Sharif University of Technology
- Department: Physics
- Advisor(s): Vesaghi, Mohammad Ali
- Abstract:
- Optimized structure of the chlorophyll a and b molecules was obtained for LDA and GGA approximation by SIESTA package. Calculation illustrate that tails are curved in the optimized structure for both chlorophyll a and chlorophyll b molecules; in addition, Antennas, which are attached to the head of molecules, are located in optimized-spatial state. This optimized structure of chlorophyll a is similar to the calculated structure in ref [42]. Electrical dipole are calculated from ground state electron density of chlorophylls. Total electrical dipole of chlorophyll a for GGA and LDA approximation are 4.662 and 4.813 Debay, and these value for chlorophyll b are 1.435 and 1.302 Debay, respectively. Minimum energy of the optimized structure of the chlorophyll a for GGA and LDA approximation are -13517.03 and -12947.95 electron volt, and these value for chlorophyll b are -13410.65 and -13348.13 electron volt, respectively. Band Gap of the chlorophyll a for GGA and LDA approximation are so close to each other, and They are 1.546 and 1.545 which are equal to 805 nm, and Band Gap of the chlorophyll b for GGA and LDA approximation are different from each other, and They are 1.613 and 1.660 electron volt which are equal to 746 and 770 nm, respectively. Result show that HOMO and LUMO orbitals are extended over the Head of the molecules. Ionization and electron affinity energy of the chlorophyll a for GGA approximation are 4.188 and 2.642, and for LDA approximation are 4.427 and 2.882 electron volt. These value for chlorophyll b for GGA approximation are 4.450 and 2.790, and for LDA approximation are 4.608 and .995 electron volt. Chemical characteristics such as electronegativity, electrophilicity,and hardness are calculated from these value
- Keywords:
- Density Functional Theory (DFT) ; Chemical Properties ; Chlrophyll ; Photosynthesis
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