Bonding and adsorbate core level shifts of transition metal atoms on the Al(100) surface from density functional calculations

1999 ◽  
Vol 299 (2) ◽  
pp. 137-144 ◽  
Author(s):  
Gianfranco Pacchioni ◽  
Markus Mayer ◽  
Sven Krüger ◽  
Notker Rösch
Keyword(s):  
Transition Metal ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Core Level ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Level Shifts

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.

A DENSITY-FUNCTIONAL-THEORY STUDY OF MAGNETIC ANISOTROPIES OF ONE-DIMENSIONAL Ni CHAINS AND MAGNETISM OF 3D TRANSITION METALS ON Au(110)-(1 × 2) SURFACE

2008 ◽  
Vol 15 (05) ◽  
pp. 567-579 ◽  
Author(s):  
WEI FAN ◽  
XIN-GAO GONG
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Direction Parallel ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
The Density Functional Theory ◽  
Atomic Chains ◽  
Supported Ni

Based on the Density Functional Theory (DFT) with noncollinear-magnetism formulations, we have calculated the magnetism of single 3d transition-metal atoms and the magnetic anisotropies of supported Ni chains on the Au(110)-(1 × 2) surface. Our results for single absorbed 3d transition-metal atoms show that the surface relaxations enhance the orbital moments of left-end elements (Ti, V) and quenches the orbital moments of right-end elements (Fe, Co, Ni) on the Au(110)-(1 × 2) surface. The magnetic anisotropies of Ni atomic chains on the surface are closely related to orbital quenching. The easy magnetized axes change from the direction parallel to the chains to the direction perpendicular to the Ni chains when they absorb on the surface.

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