Current–voltage curves for molecular junctions: Metal basis set vs. cluster size

2005 ◽  
Vol 315 (3) ◽  
pp. 293-296 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Yongqiang Xue
2004 ◽  
Vol 388 (4-6) ◽  
pp. 427-429 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
John W. Lawson ◽  
Alessandra Ricca ◽  
Yongqiang Xue ◽  
Mark A. Ratner

2015 ◽  
Vol 6 ◽  
pp. 2431-2437 ◽  
Author(s):  
Yuki Komoto ◽  
Shintaro Fujii ◽  
Tomoaki Nishino ◽  
Manabu Kiguchi

We report on an experimental analysis of the charge transport properties of single mesitylene (1,3,5-trimethylbenzene) molecular junctions. The electronic conductance and the current–voltage characteristics of mesitylene molecules wired into Au electrodes were measured by a scanning tunnelling microscopy-based break-junction method at room temperature in a liquid environment. We found the molecular junctions exhibited two distinct conductance states with high conductance values of ca. 10−1 G 0 and of more than 10−3 G 0 (G 0 = 2e 2/h) in the electronic conductance measurements. We further performed a statistical analysis of the current–voltage characteristics of the molecular junctions in the two states. Within a single channel resonant tunnelling model, we obtained electronic couplings in the molecular junctions by fitting the current–voltage characteristics to the single channel model. The origin of the high conductance was attributed to experimentally obtained large electronic couplings of the direct π-bonded molecular junctions (ca. 0.15 eV). Based on analysis of the stretch length of the molecular junctions and the large electronic couplings obtained from the I–V analysis, we proposed two structural models, in which (i) mesitylene binds to the Au electrode perpendicular to the charge transport direction and (ii) mesitylene has tilted from the perpendicular orientation.


2004 ◽  
Vol 390 (1-3) ◽  
pp. 246-249 ◽  
Author(s):  
Charles W. Bauschlicher ◽  
Alessandra Ricca ◽  
Yongqiang Xue ◽  
Mark A. Ratner

2015 ◽  
Vol 2015 ◽  
pp. 1-9
Author(s):  
Shimeles T. Bulbula ◽  
Hagos W. Zeweldi

Semiconductor nanowires are one class of building blocks that show promise for application in nanoscale electronics. Metal-semiconductor nanowire helps to improve the electrical properties or create unique ones. Electronic and structural properties of cadmium selenide/telluride connected to gold electrode clusters have been the focus of this research due to their importance in constructing fast microelectric devices. The simulations were carried out by using VASP (ViennaAb-InitioSimulation Package) which utilizes the method of density functional theory (DFT) and plane wave basis set. Optimization was performed to obtain the minimum energy structure. In this research paper the result shows that the HOMO-LUMO gaps for the minimum energy cadmium selenide/telluride connected to gold electrodes decrease as cluster size increases, whereas the binding energy shows a reverse relationship with the cluster size. However, a few clusters show special properties like AuCd2Se3and AuCd2Te3clusters.


2015 ◽  
Vol 7 (19) ◽  
pp. 10085-10090 ◽  
Author(s):  
Swatilekha Saha ◽  
Adrien Nicolaı̈ ◽  
Jonathan R. Owens ◽  
Alexandra Krawicz ◽  
Peter H. Dinolfo ◽  
...  

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