DFT study on endohedral and exohedral B38fullerenes: M@B38(M = Sc, Y, Ti) and M&B38(M = Nb, Fe, Co, Ni)

2015 ◽  
Vol 17 (32) ◽  
pp. 20897-20902 ◽  
Author(s):  
Qi Liang Lu ◽  
Qi Quan Luo ◽  
Yi De Li ◽  
Shou Guo Huang
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

Viability of endohedral and exohedral B38fullerenes with transition metal atoms was investigated using density functional theory. M@B38(M = Sc, Y, Ti) possess endohedral structures as their lowest energy structures.

Electronic properties of double-atom catalysts for electrocatalytic oxygen evolution reaction in alkaline: A DFT study

Nanoscale ◽  
2021 ◽  
Author(s):  
Chunhua Yang ◽  
Yang Wu ◽  
Yuxiu Wang ◽  
He-Na Zhang ◽  
Liang-Hui Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Electronic Properties ◽  
Oxygen Evolution ◽  
Oxygen Evolution Reaction ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Transition Metal Atoms

In alkaline, the electrocatalytic oxygen evolution reaction (OER) of dual transition metal atoms (2TM) nitrogen-decorated graphene as double-atom catalysts (DACs) has received special attention. Here, using density functional theory (DFT)...

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.

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