Reactions of Group 3 Transition Metal Atoms with CS2and OCS:  Matrix Isolation Infrared Spectra and Density-Functional Calculations of SMCS, SM-(η2-CS), SMCO, and SM-(η2-CO) in Solid Argon

2006 ◽  
Vol 110 (35) ◽  
pp. 10419-10426 ◽  
Author(s):  
Alexander B. Baker ◽  
Lester Andrews
Keyword(s):  
Transition Metal ◽  
Infrared Spectra ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Matrix Isolation ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Group 3 ◽  
Solid Argon

Nonclassical fullerene C22H22 doped with transition metal atoms (ScNi): Density functional calculations

2012 ◽  
Vol 999 ◽  
pp. 225-230
Author(s):  
Chunmei Tang ◽  
Wei Guo ◽  
Weihua Zhu ◽  
Kaixiao Zhang ◽  
Aimei Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Metal Atoms ◽  
Transition Metal Atoms

Segregation Effects on the Metal-Carbide Interface

2005 ◽  
Vol 475-479 ◽  
pp. 4251-4254 ◽  
Author(s):  
L.M. Liu ◽  
Shao Qing Wang ◽  
Heng Qiang Ye
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Oxide ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Metal Carbide ◽  
Oxide Interface ◽  
Metal Atoms ◽  
Transition Metal Atoms

We employ density functional calculations to investigate the doped Al/TiC interfaces. The effects of different segregation atoms are discussed. The results show that the different transition metal atoms have different effects on the adhesion. Results of analysis of atom size and electronic structure have shown that both atom size and activity of the doped atom influence on the adhesion. Our results are consistent with other results of doped metal-oxide interface.

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