Adsorption of CO, NH3 and O2 on Fe site of La0.875Sr0.125FeO3 (010) surface by density function theory calculation

2011 ◽  
Vol 257 (7) ◽  
pp. 2633-2636 ◽  
Author(s):  
Lihui Sun ◽  
Hongwei Qin ◽  
Feng Gao ◽  
Ensi Cao ◽  
Kai Fan ◽  
...  
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Density Function Theory ◽  
Adsorption Of Co ◽  
Theory Calculation

scholarly journals Density function theory calculation of oxygen adsorption on Au(111) surface

2006 ◽  
Vol 55 (6) ◽  
pp. 3157
Author(s):  
Zeng Zhen-Hua ◽  
Deng Hui-Qiu ◽  
Li Wei-Xue ◽  
Hu Wang-Yu
Keyword(s):  
Density Function ◽  
Function Theory ◽  
Oxygen Adsorption ◽  
Density Function Theory ◽  
Theory Calculation

scholarly journals Synthesis and Characterisation of Copper(II) Complexes with Tridentate NNO Functionalized Ligand: Density Function Theory Study, DNA Binding Mechanism, Optical Properties, and Biological Application

2014 ◽  
Vol 2014 ◽  
pp. 1-13 ◽  
Author(s):  
Madhumita Hazra ◽  
Tanushree Dolai ◽  
Akhil Pandey ◽  
Subrata Kumar Dey ◽  
Animesh Patra
Keyword(s):  
Density Function ◽  
Antimicrobial Agents ◽  
Function Theory ◽  
Free Ligand ◽  
Fluorescence Emission ◽  
Building Blocks ◽  
Density Function Theory ◽  
Calf Thymus Dna ◽  
Spectroscopic Techniques ◽  
Calf Thymus

The photo physical properties of two mononuclear pentacoordinated copper(II) complexes formulated as [Cu(L)(Cl)(H2O)] (1) and [Cu(L)(Br)(H2O)] (2)HL = (1-[(3-methyl-pyridine-2-ylimino)-methyl]-naphthalen-2-ol) were synthesized and characterized by elemental, physicochemical, and spectroscopic methods. The density function theory calculations are used to investigate the electronic structures and the electronic properties of ligand and complex. The interactions of copper(II) complexes towards calf thymus DNA were examined with the help of absorption, viscosity, and fluorescence spectroscopic techniques at pH 7.40. All spectroscopy's result indicates that complexes show good binding activity to calf thymus DNA through groove binding. The optical absorption and fluorescence emission properties of microwires were characterized by fluorescence microscope. From a spectroscopic viewpoint, all compounds strongly emit green light in the solid state. The microscopy investigation suggested that microwires exhibited optical waveguide behaviour which are applicable as fluorescent nanomaterials and can be used as building blocks for miniaturized photonic devices. Antibacterial study reveals that complexes are better antimicrobial agents than free Schiff base due to bacterial cell penetration by chelation. Moreover, the antioxidant study of the ligand and complexes is evaluated by using 1,1-diphenyl-2-picrylhydrazyl (DPPH) free-radical assays, which demonstrate that the complexes are of higher antioxidant activity than free ligand.

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