Toward Control of the Metal−Organic Interfacial Electronic Structure in Molecular Electronics:  A First-Principles Study on Self-Assembled Monolayers of π-Conjugated Molecules on Noble Metals

Nano Letters ◽  
2007 ◽  
Vol 7 (4) ◽  
pp. 932-940 ◽  
Author(s):  
Georg Heimel ◽  
Lorenz Romaner ◽  
Egbert Zojer ◽  
Jean-Luc Brédas
Keyword(s):  
Electronic Structure ◽  
Molecular Electronics ◽  
First Principles ◽  
Noble Metals ◽  
Self Assembled Monolayers ◽  
Conjugated Molecules ◽  
First Principles Study ◽  
Interfacial Electronic Structure ◽  
Assembled Monolayers ◽  
Metal Organic

Impact of Metal-Organic Interface on the Growth Mechanism and Magnetic Properties of Permalloy (Fe : Ni) Films Sputtered on Self-Assembled Monolayers of Polar and Nonpolar Molecules

2010 ◽  
Vol 442 ◽  
pp. 158-163
Author(s):  
S.N. Ahmad ◽  
G.F. Strouse ◽  
S.A. Shaheen
Keyword(s):  
Magnetic Properties ◽  
Molecular Electronics ◽  
Self Assembled Monolayers ◽  
Ferromagnetic Behavior ◽  
Polar Regions ◽  
Assembled Monolayers ◽  
Metal Organic ◽  
Self Assembled ◽  
The Impact ◽  
Nonpolar Molecules

Metal deposition on self-assembled monolayers (SAMs) with different terminal organic functional groups is a growing area of research and the metal-organic interface has been extensively studied in the past two decades. Apart from impacting existing technologies, it may have a profound impact on the emerging future technologies such as molecular electronics. The morphology of the deposited metals is strongly influenced by the nature of the chemical interactions occurring at the interface of the organic functional group (OFG) of the SAM and the deposited metal. Our interest for such studies stems from different perspective, as we are interested in determining the impact of the interface on the morphology and hence the magnetic properties of the deposited magnetic materials. We have sputtered a magnetic material, permalloy (Ni79Fe21), on self-assembled monolayers of polar and nonpolar molecules, and have observed contrasting magnetic behaviors of permalloy on these surfaces. We have observed the formation of uniform film on polar regions and cluster are formed on nonpolar regions. Further investigations reveal that the cluster formation gives rise to superparamagnetism, while the uniform film shows a usual ferromagnetic behavior. The observed contrast in morphology and magnetism of Py is attributed to different growth mechanisms arising from difference in polarity of the SAM surfaces.

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

Evidence of Self-Assembled Monolayers Preorganization Prior to Surface Contact: a First Principles Study

2009 ◽  
Vol 113 (35) ◽  
pp. 15652-15657 ◽  
Author(s):  
Jean-Marie Ducéré ◽  
Alain Estève ◽  
Ahmed Dkhissi ◽  
Mehdi Djafari Rouhani ◽  
Georges Landa
Keyword(s):  
First Principles ◽  
Self Assembled Monolayers ◽  
First Principles Study ◽  
Surface Contact ◽  
Assembled Monolayers ◽  
Self Assembled

First-principles study of (Ti5−xMgx)Si3 phases with the hexagonal D88 structure: Elastic properties and electronic structure

2012 ◽  
Vol 54 ◽  
pp. 287-292 ◽  
Author(s):  
Xiao-Jun Chen ◽  
Meng-Xue Zeng ◽  
Ren-Nian Wang ◽  
Zhou-Sheng Mo ◽  
Bi-Yu Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Elastic Properties ◽  
First Principles ◽  
First Principles Study

Adsorption of the Gas Molecules (NH3, C2H6O, C3H6O, CO, H2S) on noble metal (Ag, Au, Pt, Pd, Ru)–Doped MoSe2 Monolayer: A First-Principles Study

2021 ◽  
Author(s):  
Lanjuan Zhou ◽  
Sujing Yu ◽  
Yan Yang ◽  
Qi Li ◽  
Tingting Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Noble Metal ◽  
First Principles ◽  
Density Functional ◽  
Noble Metals ◽  
Gas Sensing ◽  
Functional Theory ◽  
First Principles Study ◽  
Gas Molecules ◽  
Sensing Performance

In this paper, the effects of five noble metals (Au, Pt, Pd, Ag, Ru) doped MoSe2 on improving gas sensing performance were predicted through density functional theory (DFT) based on...

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