Transfer of Rodlike Aggregate Phthalocyanines to Hydrophobized Gold and Silicon Surfaces:  Effect of Phenyl-Terminated Surface Modifiers on Thin Film Transfer Efficiency and Molecular Orientation

Langmuir ◽  
2001 ◽  
Vol 17 (22) ◽  
pp. 7071-7078 ◽  
Author(s):  
Rebecca A. P. Zangmeister ◽  
Paul E. Smolenyak ◽  
Anthony S. Drager ◽  
David F. O'Brie ◽  
Neal R. Armstrong
Keyword(s):  
Thin Film ◽  
Molecular Orientation ◽  
Silicon Surfaces ◽  
Transfer Efficiency ◽  
Surface Modifiers ◽  
Film Transfer

Packing Structure of OTS on Silicon Surfaces: A Computational Approach

2005 ◽  
Author(s):  
J. Barriga ◽  
B. Coto ◽  
B. Ferna´ndez
Keyword(s):  
Molecular Orientation ◽  
Md Simulations ◽  
Silicon Surfaces ◽  
Computational Simulations ◽  
Self Assembled Monolayer ◽  
Substitution Pattern ◽  
Optimal Packing ◽  
Packing Structure ◽  
Energetic Balance ◽  
Main Factors

Optimal packing structure of Octadecyltrichlorosilane (OTS) self-assembled monolayer (SAM) adsorbed on a SiO2 surface with a Si (100) substrate was studied performing molecular dynamics (MD) computational simulations. Molecular substitution, substitution pattern and molecular orientation of the OTS molecules on the SiO2 (100) are the main factors studied in order to determine the optimal packing structure taking into account energetic balance. We have used the optimal packing structure to study other properties usually used to characterize SAMs as molecular and system tilt angles, film thickness and gauche defects. These properties and monolayer stability were studied performing MD simulations in a temperature range from 100 K to 600 K and we found that results obtained agree with those from experimental measurements. We found that OTS films are stable up to 500 K. The optimal structure obtained could be used in further MD simulations studies in order to determine tribological properties of OTS-SiO2 systems.

Molecular orientation and thermal stability of thin-film organic semiconductors

2021 ◽  
Vol 88 ◽  
pp. 106014
Author(s):  
Han-Nan Yang ◽  
Shou-Jie He ◽  
Tao Zhang ◽  
Jia-Xiu Man ◽  
Yongbiao Zhao ◽  
...  
Keyword(s):  
Thin Film ◽  
Thermal Stability ◽  
Organic Semiconductors ◽  
Molecular Orientation ◽  
Thermal Stability Of
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