Chemical Control of Electronic Coupling between a Ruthenium Complex and Gold Electrode for Resonant Tunneling Conduction

2019 ◽  
Vol 11 (27) ◽  
pp. 24331-24338 ◽  
Author(s):  
Yoichi Otsuka ◽  
Satoshi Nishijima ◽  
Leo Sakamoto ◽  
Kentaro Kajimoto ◽  
Kento Araki ◽  
...  
2006 ◽  
Vol 359 (3) ◽  
pp. 807-814 ◽  
Author(s):  
Keiko Yokoyama ◽  
Ayako Wakabayashi ◽  
Keiichi Noguchi ◽  
Nobuhumi Nakamura ◽  
Hiroyuki Ohno

2004 ◽  
Vol 82 (6) ◽  
pp. 1102-1111 ◽  
Author(s):  
A BP Lever

The properties of a series of complexes trans-[LRu(NH3)4-NC-Ru(NH3)4(methylpyrazinium)]n+ where L is an anion (Cl–, F–, CN–, OH–) or neutral ligand (CO, H2O, pyridine, CH3NO2) were analyzed using density functional theory. The objective was to probe the change in electronic coupling between the two ruthenium atoms and between ruthenium and the non-innocent methylpyrazinium ligand as L is varied. Molecular orbital coefficients and optical spectra were derived. The electronic interactions involved are seen to be quite sensitive to the charge on the ruthenium to which the ligand L is attached as L is varied. Exchange (K) and Coulomb (J) energies are also calculated, using the INDO/S model, for the various metal-to-ligand charge-transfer transitions. K correlates well with the energy and intensity of the transitions and specifically with the variation in delocalization induced by variation of L.Key words: DFT, ruthenium, non-innocent ligand, methylpyrazinium, ZINDO.


1999 ◽  
Vol 67 (12) ◽  
pp. 1192-1193 ◽  
Author(s):  
Hideaki TAKAGI ◽  
Akio ICHIMURA ◽  
Toshihiro YANO ◽  
Isamu KINOSHITA ◽  
Kiyoshi ISOBE ◽  
...  

2016 ◽  
Vol 120 (51) ◽  
pp. 29476-29483 ◽  
Author(s):  
Jacek Kłos ◽  
Mijin Kim ◽  
Millard H. Alexander ◽  
YuHuang Wang

2009 ◽  
Vol 54 (4) ◽  
pp. 1286-1291 ◽  
Author(s):  
Hideaki Takagi ◽  
Yuji Mikata ◽  
Akio Ichimura ◽  
Toshihiro Yano ◽  
Isamu Kinoshita ◽  
...  

1977 ◽  
Vol 38 (11) ◽  
pp. 1443-1448 ◽  
Author(s):  
G. Sarrabayrouse ◽  
J. Buxo ◽  
D. Esteve

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