Excited Electronic States of Porphyrin-Based Assemblies Using Density Functional Theory

2016 ◽  
pp. 233-289 ◽  
Author(s):  
Gloria I. Cárdenas-Jirón ◽  
Tunna Baruah ◽  
Rajendra R. Zope
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electronic States ◽  
Excited Electronic States ◽  
Functional Theory

Research Optical Characteristics of H2S Molecule Adsorption on Agn (n=2,4,6) Clusters

2013 ◽  
Vol 321-324 ◽  
pp. 499-502
Author(s):  
Hong Zhou ◽  
Jun Feng Wang ◽  
Jun Qing Wen ◽  
Wei Bin Cheng ◽  
Jun Fei Wang
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectrum ◽  
Density Functional ◽  
Global Minimum ◽  
Electronic States ◽  
Binding Energies ◽  
Optical Characteristics ◽  
Functional Theory ◽  
Calculation Results ◽  
Planar Geometries

Density-functional theory has been used to calculate the energetically global-minimum geometries and electronic states of AgnH2S (n=2, 4, 6) clusters. The lowest-energy structures of Ag2, Ag4, Ag6, Ag2H2S, Ag4H2S and Ag6H2S clusters were obtained, respectively. The calculation results show that the lowest-energy structures of Ag2, Ag4and Ag6clusters are planar geometries. The binding energies of Agn(n=2, 4, 6) clusters are gradually increasing in our calculations. Compare the infrared spectrum peaks of Ag4cluster with that of Ag6cluster, which show that the peaks shift to shortwave. After adsorption, we found that the peaks shift to shortwave by comparison.

scholarly journals Density functional theory study on the atomic structure and electronic states of Cu(100) (2×22)R45°-O surface

2005 ◽  
Vol 54 (11) ◽  
pp. 5350
Author(s):  
Cai Jian-Qiu ◽  
Tao Xiang-Ming ◽  
Chen Wen-Bin ◽  
Zhao Xin-Xin ◽  
Tan Ming-Qiu
Keyword(s):  
Density Functional Theory ◽  
Atomic Structure ◽  
Density Functional ◽  
Electronic States ◽  
Density Functional Theory Study ◽  
Functional Theory
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