Physical adsorption. Principle of calculation of organic molecule adsorption energy

1984 ◽  
Vol 24 (4) ◽  
pp. 529-539
Author(s):  
A. V. Tulub
Keyword(s):  
Adsorption Energy ◽  
Organic Molecule ◽  
Physical Adsorption ◽  
Molecule Adsorption

Ab initiostudy of electron affinity variation induced by organic molecule adsorption on the silicon (001) surface

2007 ◽  
Vol 76 (3) ◽  
Author(s):  
Ivo Borriello ◽  
Giovanni Cantele ◽  
Domenico Ninno ◽  
Giuseppe Iadonisi ◽  
Maurizio Cossi ◽  
...  
Keyword(s):  
Electron Affinity ◽  
Organic Molecule ◽  
Molecule Adsorption

scholarly journals Large Enhancement and Tunable Band Gap in Silicene by Small Organic Molecule Adsorption

2014 ◽  
Vol 118 (40) ◽  
pp. 23361-23367 ◽  
Author(s):  
Thaneshwor P. Kaloni ◽  
Georg Schreckenbach ◽  
Michael S. Freund
Keyword(s):  
Band Gap ◽  
Organic Molecule ◽  
Small Organic Molecule ◽  
Molecule Adsorption ◽  
Large Enhancement ◽  
Tunable Band Gap

Organic Molecule Adsorption on Stepped Si–Au Surfaces: Role of Functional Group on Geometry and Electronic Structure

2019 ◽  
Vol 256 (7) ◽  
pp. 1800653
Author(s):  
Conor Hogan ◽  
Svetlana Suchkova ◽  
Friedhelm Bechstedt ◽  
Eugen Speiser ◽  
Sandhya Chandola ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Organic Molecule ◽  
Functional Group ◽  
Molecule Adsorption

Thermodynamics of organic molecule adsorption on sorbents modified with 5-hydroxy-6-methyluracil by inverse gas chromatography

2014 ◽  
Vol 1356 ◽  
pp. 230-235 ◽  
Author(s):  
Vladimir Yu. Gus’kov ◽  
Yulia Yu. Gainullina ◽  
Sergey P. Ivanov ◽  
Florida Kh. Kudasheva
Keyword(s):  
Gas Chromatography ◽  
Organic Molecule ◽  
Inverse Gas Chromatography ◽  
Molecule Adsorption

scholarly journals Design Pollution Gas Sensor Using Graphene Ribbon: Density Function Theory (DFT)

2021 ◽  
Author(s):  
Ruaa.S. Al-Hasnawy ◽  
Ali S. Shaker ◽  
Muntather H Albosaabar ◽  
Zahraa A. Al-Maamouri ◽  
Hamed A. Al-taee
Keyword(s):  
Density Function ◽  
Adsorption Energy ◽  
Function Theory ◽  
Energy Gap ◽  
Physical Adsorption ◽  
Wave Length ◽  
Density Function Theory ◽  
Chemical Adsorption ◽  
Graphene Ribbon ◽  
Gas Molecule

Abstract Density Function theory (DFT) calculation used to employed ground and excitation states for graphene ribbons, types of adsorption, energy gap, maximum wave length and optical band gap. Adsorption energy showed that CO2 gas molecule have chemical adsorption in distance 1 and 1.5 Angstrom, distance 2 and 2.5 Angstrom appear physical adsorption, adsorption energy decreased when distance between surface and gas molecule increasing. Resulting from chemical adsorption energy gap change with distance 1 and 1.5 Angstrom because attract gas molecule with surface. Excitation energy for nano system in sample 1 and 4 shifted to low wavelength (blue shift) change from 1018 nm to 993 nm and 718 nm on series. Other sample have red shift and energy gap becoming open. Result showed that graphene ribbon sense carbon dioxide gas (CO2).

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