scholarly journals Polarization Dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part II. 4d Transition Metals

2021 ◽  
Vol 90 (3) ◽  
pp. 034706
Author(s):  
Shigenori Ueda ◽  
Ikutaro Hamada
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Valence Band ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Photoemission Spectroscopy ◽  
Functional Theory

scholarly journals Confirmation of Initial Stable Adsorption Structures of Leucine and Tyrosine Adsorbed on a Cu(110) Surface

2020 ◽  
Vol 10 (4) ◽  
pp. 1284
Author(s):  
Hangil Lee ◽  
Hyun Sung Kim
Keyword(s):  
Amino Acids ◽  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Photoemission Spectroscopy ◽  
Functional Theory ◽  
Reflection Absorption Infrared Spectroscopy ◽  
Carboxylic Groups ◽  
Favorable Structure ◽  
Initial Coverage

The structures and stability levels of leucine (Leu) and tyrosine (Tyr) adsorbed on a Cu(110) surface, at initial levels of coverage (less than 0.25 monolayer), were investigated using reflection–absorption infrared spectroscopy and high-resolution photoemission spectroscopy (HRPES), as well as by performing density functional theory calculations. At an initial coverage, the O–H dissociation bonded structure was indicated from the spectral results to be the most favorable structure for Leu adsorbed on the Cu(110) surface, whereas the O–H dissociated-N dative bonded structure was most favorable for adsorbed Tyr. These models were further supported by the results of experiments, in which the systems were exposed to other molecules and HRPES was used to monitor whether the amine or carboxylic groups of the adsorbed amino acids became reactive.

Electronic Structures of Antisite Defects in Chiral (6,2) SiC Nanotubes

2016 ◽  
Vol 873 ◽  
pp. 38-42
Author(s):  
Hu Shan Ma ◽  
Hong Xia Liu ◽  
Ke Jian Li
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Valence Band ◽  
Electronic Structures ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Antisite Defect ◽  
Functional Theory ◽  
Antisite Defects ◽  
Occupied Level

Antisite defects are common defects in nanotube materials and have seriously impacts on their electronic properties. Based on density-functional theory calculations, the electronic structures of the antisite defective chiral (6, 2) SiCNTs are investigated. C antisite and Si antisite lead to the formation of a depression and a bump in the surface of the nanotube, respectively. In the band gap of the SiCNT with a C antisite defect, the occupied level near the top of the valence band is formed, while the unoccupied level originating from the Si antisite defect enters the conduction band of the SiCNT.

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