Theoretical study on the mechanism of H2activation mediated by two transition metal thiolate complexes: Homolytic for Ir, heterolytic for Rh

2010 ◽  
Vol 39 (3) ◽  
pp. 857-863 ◽  
Author(s):  
Jingcong Tao ◽  
Shuhua Li
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Thiolate Complexes

Electronic Structure Control of the Nucleophilicity of Transition Metal−Thiolate Complexes:  An Experimental and Theoretical Study

2004 ◽  
Vol 126 (24) ◽  
pp. 7627-7638 ◽  
Author(s):  
Derek C. Fox ◽  
Adam T. Fiedler ◽  
Heather L. Halfen ◽  
Thomas C. Brunold ◽  
Jason A. Halfen
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Theoretical Study ◽  
Structure Control ◽  
Thiolate Complexes

Theoretical study of one and two ammonia molecules bound to the first-row transition metal ions

1991 ◽  
Vol 95 (26) ◽  
pp. 10677-10681 ◽  
Author(s):  
Stephen R. Langhoff ◽  
Charles W. Bauschlicher ◽  
Harry Partridge ◽  
M. Sodupe
Keyword(s):  
Transition Metal ◽  
Metal Ions ◽  
Theoretical Study ◽  
Transition Metal Ions

scholarly journals Corrigendum: Barium as Honorary Transition Metal in Action: Experimental and Theoretical Study of Ba(CO)+ and Ba(CO)−

2018 ◽  
Vol 57 (48) ◽  
pp. 15630-15631
Author(s):  
Xuan Wu ◽  
Lili Zhao ◽  
Dandan Jiang ◽  
Israel Fernández ◽  
Robert Berger ◽  
...  
Keyword(s):  
Transition Metal ◽  
Theoretical Study

Theoretical Study of Si-Rich Transition-Metal Silicides with Double-Graphene-Like Structures

2006 ◽  
Vol 958 ◽  
Author(s):  
Takehide Miyazaki ◽  
Toshihiko Kanayama
Keyword(s):  
Transition Metal ◽  
Theoretical Study ◽  
Layer Structure ◽  
Geometry Optimization ◽  
Energy Calculation ◽  
Total Energy Calculation ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Metal Silicides ◽  
Potential Impact

ABSTRACTWe propose a novel form of graphene-like Si nanostructure based on ab initio total-energy calculation and geometry optimization, (MSi12)n, with M being transition metal atom. It has a three-layer structure, where the two layers of Si atoms in graphene-like positions sandwich another layer of transition metal atoms. The electronic structure may become semiconducting or metallic, depending on the choice of M and arrangement of Si atoms. This hypothetical material can be regarded as a Si-rich phase of transition metal silicide. A potential impact of our finding in forthcoming ultra-scaled Si technology is also discussed.

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