The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

2013 ◽  
Vol 117 (40) ◽  
pp. 12189-12201 ◽  
Author(s):  
Christine M. Isborn ◽  
Brendan D. Mar ◽  
Basile F. E. Curchod ◽  
Ivano Tavernelli ◽  
Todd J. Martínez
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Transfer Problem ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Solvated Molecules

First-principles investigation of MoS2 monolayer adsorbed on SiO2 (0001) Surface

2017 ◽  
Vol 31 (25) ◽  
pp. 1750229 ◽  
Author(s):  
Xiangying Su ◽  
Hongling Cui ◽  
Weiwei Ju ◽  
Yongliang Yong ◽  
Xiaohong Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interlayer Spacing ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Mos2 Monolayer

In this paper, the geometric and electronic structure of MoS2 monolayer (ML) adsorbed on SiO2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS2/SiO2 hybrid system is stable. MoS2 ML is bound to the SiO2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS2 ML and the SiO2 substrate is very weak. As a result, the electronic properties of MoS2 ML are almost not affected by the SiO2 substrate. This work will be beneficial to the design of MoS2 ML-based devices where a substrate is needed.

Oxygen adsorption properties of small cobalt oxide clusters: application feasibility as oxygen gas sensors

2020 ◽  
Vol 22 (26) ◽  
pp. 14889-14899
Author(s):  
R. Molavi ◽  
R. Safaiee ◽  
M. H. Sheikhi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Cobalt Oxide ◽  
Gas Sensors ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxygen Adsorption ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Oxygen Gas

Density functional theory calculations show chemical exothermic oxygen adsorption on cobalt oxide clusters with charge transfer from the clusters to oxygen.

Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3−xClx interfaces

2015 ◽  
Vol 17 (45) ◽  
pp. 30417-30423 ◽  
Author(s):  
G. A. Nemnes ◽  
C. Goehry ◽  
T. L. Mitran ◽  
Adela Nicolaev ◽  
L. Ion ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Ab Initio ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Band Alignment ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Halide Perovskite

Rutile-TiO2/hybrid halide perovskite CH3NH3PbI3−xClx interfaces are investigated by ab initio density functional theory calculations.

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.

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