scholarly journals Density Functional Theory Study of Water Molecule Adsorption on the α-Quartz (001) Surface with and without the Presence of Na+, Mg2+, and Ca2+

ACS Omega ◽  
2019 ◽  
Vol 4 (7) ◽  
pp. 12711-12718 ◽  
Author(s):  
Chunfu Liu ◽  
Fanfei Min ◽  
Lingyun Liu ◽  
Jun Chen
Keyword(s):  
Density Functional Theory ◽  
Water Molecule ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Molecule Adsorption

Axial coordination and electronic structure of diatomic NO, CO, and O2 molecules adsorbed onto Co-tetraphenylporphyrin on Au(111), Ag(111), and Cu(111): a density-functional theory study

2016 ◽  
Vol 45 (42) ◽  
pp. 16673-16681 ◽  
Author(s):  
Yun Hee Chang ◽  
Howon Kim ◽  
Se-Jong Kahng ◽  
Yong-Hyun Kim
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Quantum Mechanics ◽  
Diatomic Molecule ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Axial Coordination ◽  
Molecule Adsorption ◽  
Molecular Spin

The molecular spin of Co-tetraphenylporphyrin on metal substrates can be atomically controlled by diatomic molecule adsorption from quantum mechanics prediction.

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