Interconfigurational energies in transition-metal atoms using gradient-corrected density-functional theory

1991 ◽  
Vol 43 (9) ◽  
pp. 6865-6872 ◽  
Author(s):  
Frank W. Kutzler ◽  
G. S. Painter
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

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.

The electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition metal atoms

2021 ◽  
Vol 23 (1) ◽  
pp. 506-513
Author(s):  
Fei Liu ◽  
Yujie Liao ◽  
Yanbing Wu ◽  
Zongyu Huang ◽  
Huating Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Transition Metal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Electronic And Magnetic Properties ◽  
Metal Atoms ◽  
Transition Metal Atoms

We performed density functional theory calculations to investigate the electronic and magnetic properties of h-BN/MoS2 heterostructures intercalated with 3d transition-metal (TM) atoms, including V, Cr, Mn, Fe, Co, and Ni atoms.

scholarly journals Phosphomolybdic acid supported atomically dispersed transition metal atoms (M = Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au): stable single atom catalysts studied by density functional theory

RSC Advances ◽  
2017 ◽  
Vol 7 (40) ◽  
pp. 24925-24932 ◽  
Author(s):  
Shujiao Wang ◽  
Yingxin Feng ◽  
Sen Lin ◽  
Hua Guo
Keyword(s):  
Density Functional Theory ◽  
Coordination Chemistry ◽  
Transition Metal ◽  
Homogeneous Catalysis ◽  
Density Functional ◽  
Phosphomolybdic Acid ◽  
Single Atom ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

This study will provide a guideline for designing stable single atom catalysts by taking advantage of coordination chemistry and homogeneous catalysis.

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