Theoretical study on the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(110) surface

2016 ◽  
Vol 18 (11) ◽  
pp. 7938-7945 ◽  
Author(s):  
Jiajia Wang ◽  
Aibin Ma ◽  
Zhaosheng Li ◽  
Jinghua Jiang ◽  
Jianyong Feng ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Electronic Structures ◽  
Water Adsorption ◽  
Theoretical Study ◽  
Adsorption Behavior

DFT calculations were performed to study the surface stabilities, electronic structures and water adsorption behavior of the Ta3N5(100) surface.

Theoretical study on nanostructural modifications of the Si(111) surface

2019 ◽  
Vol 18 (01) ◽  
pp. 1950005
Author(s):  
Yue-Hang Dong ◽  
Xiao-Hui Liu ◽  
Wan-Sheng Su ◽  
Li-Zhen Zhao ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface Modifications ◽  
Thermal Stabilities ◽  
Functional Theory

Modified Si(111) surface with designed nanostructural modifications including grown pits, nanobars and nanoislands as well as deposited hill-, diamond- and cage-like nanoclusters were studied using density-functional theory (DFT) calculations. The thermal stabilities, electronic structures and optical properties of these various nanostructural modifications of the Si(111) surface were calculated and discussed. The results indicate that the optical absorption of the modified Si(111) surface can be enhanced by these surface modifications especially when depositing diamond-like nanoclusters on the surface.

Dissociative adsorption of a multifunctional compound on a semiconductor surface: a theoretical study of the adsorption of hydroxylamine on Ge(100)

2018 ◽  
Vol 20 (22) ◽  
pp. 15335-15343 ◽  
Author(s):  
Hyunkyung Park ◽  
Do Hwan Kim
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Theoretical Study ◽  
Dissociative Adsorption ◽  
Adsorption Behavior ◽  
Semiconductor Surface ◽  
Functional Theory

The adsorption behavior of hydroxylamine on a Ge(100) surface was investigated using density functional theory (DFT) calculations.

scholarly journals An MO-Theoretical Study of the Electronic Structures of Formyloxyl and Acetoxyl Radicals

1977 ◽  
Vol 50 (5) ◽  
pp. 1339-1340 ◽  
Author(s):  
Osamu Kikuchi ◽  
Kayoko Utsumi ◽  
Keizo Suzuki
Keyword(s):  
Electronic Structures ◽  
Theoretical Study

Theoretical study on dinitrogen complexes. Relation between facility of protonation and difference of electronic structures of d6 and d8 complexes

1984 ◽  
Vol 62 (7) ◽  
pp. 1329-1332 ◽  
Author(s):  
Kenzi Hori ◽  
Tokio Yamabe
Keyword(s):  
Electronic Structures ◽  
Theoretical Study ◽  
Nitrogen Molecule ◽  
Dinitrogen Complexes

Electronic structures of different d configurations have been studied in relation to the facility of protonation to dinitrogen ligand in Cr(0) and Co(I) complexes. The d6 Cr complex has much better MO's for protonation than the d8 Co complex. This difference largely affects the protonation energies and the reduction of nitrogen molecule in these complexes.

Theoretical Study of Electronic Structures of [Peroxoporphinato]manganate [Mn(P)(O2)]−Anion

2006 ◽  
Vol 79 (8) ◽  
pp. 1201-1210 ◽  
Author(s):  
Yasunori Yoshioka ◽  
Hideaki Sano ◽  
Masaki Mitani
Keyword(s):  
Electronic Structures ◽  
Theoretical Study

A theoretical study of the local electronic structures of SiC polytypes

1997 ◽  
Vol 9 (1) ◽  
pp. 165-175 ◽  
Author(s):  
G Cubiotti ◽  
Yu N Kucherenko ◽  
V N Antonov
Keyword(s):  
Electronic Structures ◽  
Theoretical Study
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