Computing surface dipoles and potentials of self-assembled monolayers from first principles

2006 ◽  
Vol 252 (21) ◽  
pp. 7608-7613 ◽  
Author(s):  
Amir Natan ◽  
Leeor Kronik ◽  
Yoram Shapira
Keyword(s):  
First Principles ◽  
Self Assembled Monolayers ◽  
Assembled Monolayers ◽  
Self Assembled

A study on adatom transport through (√3 × √3)–R30°–CH3S self-assembled monolayers on Au(111) using first principles calculations

2014 ◽  
Vol 16 (42) ◽  
pp. 23067-23073 ◽  
Author(s):  
D. Paulius ◽  
D. Torres ◽  
F. Illas ◽  
W. E. Archibald
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Self Assembled Monolayers ◽  
First Principles Calculations ◽  
Electrical And Optical Properties ◽  
Assembled Monolayers ◽  
Self Assembled

Self-assembled monolayers on Au(111) have outstanding chemical, electrical, and optical properties, and Au adatoms seem to play a key role in these properties.

Odd−Even Effects in Self-Assembled Monolayers of ω-(Biphenyl-4-yl)alkanethiols:  A First-Principles Study

Langmuir ◽  
2008 ◽  
Vol 24 (2) ◽  
pp. 474-482 ◽  
Author(s):  
Georg Heimel ◽  
Lorenz Romaner ◽  
Jean-Luc Brédas ◽  
Egbert Zojer
Keyword(s):  
First Principles ◽  
Self Assembled Monolayers ◽  
First Principles Study ◽  
Assembled Monolayers ◽  
Self Assembled
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