STRUCTURES, ELECTRONIC AND MAGNETIC PROPERTIES OF C20 FULLERENES DOPED TRANSITION METAL ATOMS M@C20 (M = Fe, Co, Ti, V)

Structures, binding energies, magnetic and electronic properties endohedrally doped C 20 fullerenes by metallic atoms ( Fe , Co , Ti and V ) have been obtained by pseudopotential density functional theory. All M @ C 20, except Co @ C 20, are more stable than the undoped C 20 cage. The magnetic moment values are 1 and 2μB. These values and semiconductor behavior give to these compounds interesting feature in several technological applications. Titanium doped C 20 has a same magnetic moment than the isolated Ti atom. Hybridization process in the Co doped C 20 fullerene is most strong than in other doped cages. Electrical and magnetic dipoles calculated in the iron doped C 20 are very strong compared with other clusters.

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

Physical Review B ◽

10.1103/physrevb.43.6865 ◽

1991 ◽

Vol 43 (9) ◽

pp. 6865-6872 ◽

Cited By ~ 33

Author(s):

Frank W. Kutzler ◽

G. S. Painter

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms

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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

Surface Review and Letters ◽

10.1142/s0218625x08011913 ◽

2008 ◽

Vol 15 (05) ◽

pp. 567-579 ◽

Cited By ~ 1

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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Density functional theory study on the transition metal atoms encapsulated C20 cage clusters

Materials Research Express ◽

10.1088/2053-1591/aacc89 ◽

2018 ◽

Vol 5 (6) ◽

pp. 065605 ◽

Cited By ~ 12

Author(s):

Zhen Zhao ◽

Zhi Li ◽

Qi Wang

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms ◽

C20 Cage

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Density functional theory investigation of the VIIIB transition metal atoms deposited on (5,5) single-walled carbon nanotubes

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2013.01.019 ◽

2013 ◽

Vol 49 ◽

pp. 61-67 ◽

Cited By ~ 30

Author(s):

Chanukorn Tabtimsai ◽

Vithaya Ruangpornvisuti ◽

Banchob Wanno

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Theory ◽

Single Walled Carbon ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Walled Carbon Nanotubes

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Optical to ultraviolet spectra of sandwiches of benzene and transition metal atoms: Time dependent density functional theory and many-body calculations

The Journal of Chemical Physics ◽

10.1063/1.3300129 ◽

2010 ◽

Vol 132 (4) ◽

pp. 044314 ◽

Cited By ~ 33

Author(s):

J. I. Martínez ◽

J. M. García-Lastra ◽

M. J. López ◽

J. A. Alonso

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Time Dependent ◽

Many Body ◽

Functional Theory ◽

Ultraviolet Spectra ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Dependent Density

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Spin-orbit coupling constants of transition metal atoms and ions in density functional theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(95)04297-0 ◽

1996 ◽

Vol 361 (1-3) ◽

pp. 15-19 ◽

Cited By ~ 42

Author(s):

M. Vijayakumar ◽

M.S. Gopinathan

Keyword(s):

Density Functional Theory ◽

Transition Metal ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Functional Theory ◽

Metal Atoms ◽

Transition Metal Atoms

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Magnetism in Au-Supported Planar Silicene

Nanomaterials ◽

10.3390/nano11102568 ◽

2021 ◽

Vol 11 (10) ◽

pp. 2568

Author(s):

Mariusz Krawiec ◽

Agnieszka Stępniak-Dybala ◽

Andrzej Bobyk ◽

Ryszard Zdyb

Keyword(s):

Magnetic Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Binding Energies ◽

Magnetic Ground State ◽

Functional Theory ◽

Antiferromagnetic Ordering ◽

Metal Atoms ◽

Transition Metal Atoms ◽

Ferromagnetic Structure

The adsorption and substitution of transition metal atoms (Fe and Co) on Au-supported planar silicene have been studied by means of first-principles density functional theory calculations. The structural, energetic and magnetic properties have been analyzed. Both dopants favor the same atomic configurations with rather strong binding energies and noticeable charge transfer. The adsorption of Fe and Co atoms do not alter the magnetic properties of Au-supported planar silicene, unless a full layer of adsorbate is completed. In the case of substituted system only Fe is able to produce magnetic ground state. The Fe-doped Au-supported planar silicene is a ferromagnetic structure with local antiferromagnetic ordering. The present study is the very first and promising attempt towards ferromagnetic epitaxial planar silicene and points to the importance of the substrate in structural and magnetic properties of silicene.

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

Physical Chemistry Chemical Physics ◽

10.1039/d0cp04492j ◽

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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