scholarly journals Polarization-dependent Bulk-sensitive Valence Band Photoemission Spectroscopy and Density Functional Theory Calculations: Part III. 5d Transition Metals

2022 ◽  
Vol 91 (2) ◽  
Shigenori Ueda ◽  
Ikutaro Hamada
2020 ◽  
Vol 10 (4) ◽  
pp. 1284
Hangil Lee ◽  
Hyun Sung Kim

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.

2016 ◽  
Vol 873 ◽  
pp. 38-42
Hu Shan Ma ◽  
Hong Xia Liu ◽  
Ke Jian Li

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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