Oxygen Adsorption on (111)-Oriented Diamond:  A Study with Ultraviolet Photoelectron Spectroscopy, Temperature-Programmed Desorption, and Periodic Density Functional Theory

2002 ◽  
Vol 106 (20) ◽  
pp. 5230-5240 ◽  
Author(s):  
Kian Ping Loh ◽  
X. N. Xie ◽  
S. W. Yang ◽  
J. C. Zheng
Keyword(s):  
Density Functional Theory ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Temperature Programmed Desorption ◽  
Oxygen Adsorption ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Functional Theory ◽  
Temperature Programmed

Precursor chemistry of h-BN: adsorption, desorption, and decomposition of borazine on Pt(110)

2020 ◽  
Vol 22 (20) ◽  
pp. 11704-11712 ◽  
Author(s):  
Leander Haug ◽  
Jannik P. Roth ◽  
Marco Thaler ◽  
Dominik Steiner ◽  
Alexander Menzel ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Precursor Chemistry ◽  
Temperature Programmed Desorption ◽  
Photoemission Spectroscopy ◽  
Functional Theory ◽  
P Adsorption ◽  
Ultraviolet Photoemission Spectroscopy ◽  
Temperature Programmed ◽  
Adsorption Desorption

Adsorption, desorption and fragmentation of borazine on Pt(110) are studied by temperature-programmed desorption, ultraviolet photoemission spectroscopy, workfunction measurements and density functional theory.

Hole-vibronic coupling in oligothiophenes: impact of backbone torsional flexibility on relaxation energies

2007 ◽  
Vol 365 (1855) ◽  
pp. 1435-1452 ◽  
Author(s):  
Demetrio A da Silva Filho ◽  
Veaceslav Coropceanu ◽  
Denis Fichou ◽  
Nadine E Gruhn ◽  
Tonja G Bill ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Backbone Flexibility ◽  
Relaxation Energy ◽  
Functional Theory ◽  
The Impact

Density functional theory calculations together with highly resolved gas-phase ultraviolet photoelectron spectroscopy have been applied to oligothiophene chains with up to eight thiophene rings. One of the important parameters governing the charge transport properties in the condensed phase is the amount of energy relaxation upon ionization. Here, we investigate the impact on this parameter of the backbone flexibility present in oligothiophenes as a result of inter-ring torsional motions. With respect to oligoacenes that are characterized by a coplanar and rigid backbone, the torsional flexibility in oligothiophenes adds to the relaxation energy and leads to the broadening of the first ionization peak, making its analysis more complex.

scholarly journals Water adsorption on the Fe3O4(111) surface: dissociation and network formation

2018 ◽  
Vol 20 (23) ◽  
pp. 15764-15774 ◽  
Author(s):  
Eman Zaki ◽  
Francesca Mirabella ◽  
Francisco Ivars-Barceló ◽  
Jan Seifert ◽  
Spencer Carey ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Water Adsorption ◽  
Network Formation ◽  
Temperature Programmed Desorption ◽  
Functional Theory ◽  
Temperature Programmed

Water adsorption on Fe3O4(111) is studied in detail using infrared spectroscopy, temperature programmed desorption, micro-calorimetry and density functional theory.

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