scholarly journals Orientation and stability of a bi-functional aromatic organic molecular adsorbate on silicon

2016 ◽  
Vol 18 (39) ◽  
pp. 27290-27299 ◽  
Author(s):  
K. M. O'Donnell ◽  
H. Hedgeland ◽  
G. Moore ◽  
A. Suleman ◽  
M. Siegl ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Photoemission Spectroscopy ◽  
Scanning Tunneling ◽  
Adsorption Behaviour ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
X Ray ◽  
X Ray Absorption

In this work we combine scanning tunneling microscopy, near-edge X-ray absorption fine structure spectroscopy, X-ray photoemission spectroscopy and density functional theory to resolve a long-standing confusion regarding the adsorption behaviour of benzonitrile on Si(001) at room temperature.

scholarly journals Adsorption behavior of tin phthalocyanine onto the (110) face of rutile TiO2

2020 ◽  
Vol 11 ◽  
pp. 821-828 ◽  
Author(s):  
Lukasz Bodek ◽  
Mads Engelund ◽  
Aleksandra Cebrat ◽  
Bartosz Such
Keyword(s):  
Density Functional Theory ◽  
Surface Density ◽  
Density Functional ◽  
Room Temperature ◽  
Adsorption Behavior ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Functional Theory ◽  
Molecular Arrangement ◽  
The Difference

The adsorption behavior of tin phthalocyanine (SnPc) molecules on rutile TiO2(110) was studied by scanning tunneling microscopy (STM). Low-temperature STM measurements of single molecules reveal the coexistence of two conformations of molecules on the TiO2 surface. Density functional theory-based simulations (DFT) indicate that the difference originates from the position of the tin atom protruding from the molecule plane. The irreversible switching of Sn-up molecules into the Sn-down conformation was observed either after sample annealing at 200 °C or as a result of tip-induced manipulation. Room-temperature measurements conducted for a coverage of close to a monolayer showed no tendency for molecular arrangement.

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