A Density Functional Investigation of Geometrical and Electronic Structures, Charge Transfer, and Photoluminescent Property of a Zinc(II) Complex with 5-Amino-2-(1H-Benzoimidazol-2-yl)-Phenol

2018 ◽  
Vol 59 (5) ◽  
pp. 1088-1094 ◽  
Author(s):  
Y.-P. Tong ◽  
Y.-W. Lin ◽  
H. Liu
Keyword(s):  
Charge Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Photoluminescent Property ◽  
Functional Investigation

Theoretical Investigation of the Adsorption of Nh3 on B-Doped Graphene

2011 ◽  
Vol 474-476 ◽  
pp. 720-724
Author(s):  
Dong Mei Bi ◽  
Liang Qiao ◽  
Xiao Ying Hu ◽  
Wen Zhi
Keyword(s):  
Charge Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Physical Adsorption ◽  
Adsorption Properties ◽  
Charge Redistribution ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Doped Graphene ◽  
Adsorption Energies

The geometrical structures, the electronic structures, and the NH3adsorption properties of pure and B-doped graphene have been investigated using density-functional theory. The density of states (DOS) of pure and B-doped graphene, the adsorption configurations and the adsorption energies of NH3adsorbed on pure and B-doped graphene, and the charge transfer between NH3and B-doped graphene have been calculated in details. The results indicate that boron doping can enhance the DOS at the Fermi level and slightly enhance the physical adsorption of NH3on the surface of graphene. Furthermore, the doping of boron can result in the charge redistribution of graphene, which can induce the charge transfer between NH3and graphene and change the transport properties of graphene.

Density-functional investigation of the geometric and electronic structure of ethylene oxide adsorbed on Si(100)

2016 ◽  
Vol 30 (19) ◽  
pp. 1650116 ◽  
Author(s):  
Lu Wang ◽  
Qing-Fang Li ◽  
Cui-Hong Yang ◽  
Yue-Ling Wei ◽  
Xing-Feng Zhu ◽  
...  
Keyword(s):  
Ethylene Oxide ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Membered Ring ◽  
Stable Conformation ◽  
Ring Opening Reaction ◽  
Semiconductor Compounds ◽  
The Stability ◽  
Functional Investigation

The geometric and electronic structures of the ethylene oxide (EO) molecule adsorbed on Si(100)-[Formula: see text] surface were investigated by using the density-functional theory calculations. All possible adsorbed structures were considered and it was found that only four adsorption structures are stable. The calculations of the formation energy revealed the most stable conformation and demonstrated that the nature of Si–O bond significantly affects the stability of adsorption systems. The analysis of corresponding electronic structures showed that two adsorbed structures are still semiconductor compounds but the other two are not. In particular, the EO after adsorbing was found to be connected via a ring-opening reaction where the molecule forms a five-membered ring together with the surface of dimer silicon atoms, and the produced five-membered ring is almost perpendicular to the silicon surface.

THEORETICAL COMPUTATIONAL STUDIES ON ELECTRONIC STRUCTURES, SPECTROSCOPIC PROPERTIES AND NITROGEN HETEROATOM EFFECT OF A SPECIES OF ASYMMETRICAL DIIMINE LIGAND PLATINUM(II) COMPLEXES

2009 ◽  
Vol 08 (04) ◽  
pp. 603-613 ◽  
Author(s):  
FU-QUAN BAI ◽  
TAO LIU ◽  
XIN ZHOU ◽  
JIAN-PO ZHANG ◽  
HONG-XING ZHANG
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Spectroscopic Properties ◽  
Polarizable Continuum Model ◽  
Molecular Orbitals ◽  
Functional Theory ◽  
Diimine Ligand

Electronic structures and spectroscopic properties of a series of platinum(II) complexes based on the C-linked asymmetrical diimine ligand (2-pyridyl-pyrazole (1), 2-pyridyl-1,2,4-triazole (2), 2-pyridyl-tetrazole (3), 2-pyrazine-pyrazole (4) have been studied by the time-dependent density functional theory calculations with polarizable continuum model. The ground- and excited-state structures were optimized by the density functional theory and single-excitation configuration interaction methods, respectively. The calculated structures and spectroscopic properties are in agreement with the corresponding experimental data. The results of the spectroscopic investigations revealed that the lowest-energy absorptions have1,3metal-to-ligand charge transfer (MLCT)/1,3single ligand centered charge transfer (ILCT) mixing characters. The highest-occupied molecular orbitals (HOMOs) of 1–4 are composed of Pt ( d yz) and azole, while the lowest-unoccupied molecular orbitals (LUMOs) are mainly localized upon the pyridyl-azolate ligand (70% on the pyridine segment). From 1 to 3, the molecular orbital (MO) energies of HOMO and LUMO are decreased and the HOMO energies are changed more remarkably. This is caused by that the conjugation of the azolate segment of the ligand are enhanced through introducing more N heteroatoms into this segment. As a result of MO energy change, the lowest-energy absorptions are blue-shifted in the order 1 < 2 < 3. With the replacement of pyridyl by pyrazine, the HOMO energy of 4 is comparable to 1, but the LUMO energy is decreased by 0.8 eV, and the lowest-energy absorptions are red-shifted to 2.36 eV. Otherwise, the phosphorescent emissions of these complexes have the 3MLCT/3ILCT characters, and should originate from the lowest-energy absorptions. The emissions of 1–4 are red-shifted in the order 3 < 2 < 1 < 4. The heteroatom effect is suitable for tuning the spectra of this kind of materials.

Density Functional Investigation of Charge Transfer in Organic Solar Cells

2019 ◽  
Vol 41 (4) ◽  
pp. 129-134
Author(s):  
Bhalchandra S. Pujari ◽  
Sergey Gusarov ◽  
Michael Brett ◽  
Andriy Kovalenko
Keyword(s):  
Solar Cells ◽  
Charge Transfer ◽  
Organic Solar Cells ◽  
Density Functional ◽  
Functional Investigation
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