Tuning the magnetic anisotropy of transition-metal atoms on two-dimensional In2Se3 substrate via ferroelectric polarization switching

2021 ◽  
pp. 152311
Author(s):  
Deyou Jin ◽  
Wen Qiao ◽  
Xiaoyong Xu ◽  
Wenbo Mi ◽  
Shiming Yan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Magnetic Anisotropy ◽  
Polarization Switching ◽  
Ferroelectric Polarization ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms

First-principles screening of single transition metal atoms anchored on two-dimensional C9N4 for the nitrogen reduction reaction

2021 ◽  
Vol 23 (14) ◽  
pp. 8784-8791
Author(s):  
Qingling Meng ◽  
Ling Zhang ◽  
Jinge Wu ◽  
Shuwei Zhai ◽  
Xiamin Hao ◽  
...  
Keyword(s):  
Nitrogen Fixation ◽  
Transition Metal ◽  
First Principles ◽  
Reduction Reaction ◽  
Single Atom ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Catalytically Active ◽  
Single Transition

Theoretical screening of transition metal atoms anchored on monolayer C9N4 as highly stable, catalytically active and selective single-atom catalysts for nitrogen fixation.

Using the NN dipole as a theoretical indicator for estimating the electrocatalytic performance of active sites in the nitrogen reduction reaction: single transition metal atoms embedded in two dimensional phthalocyanine

2020 ◽  
Vol 8 (7) ◽  
pp. 3598-3605 ◽  
Author(s):  
Fangfang Liu ◽  
Luying Song ◽  
Yunxia Liu ◽  
Fangfang Zheng ◽  
Lu Wang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Triple Bond ◽  
Active Sites ◽  
Reduction Reaction ◽  
Two Dimensional ◽  
Nitrogen Reduction ◽  
Metal Atoms ◽  
Electrocatalytic Performance ◽  
Transition Metal Atoms ◽  
Single Transition

The dipole of the NN triple bond in an adsorbed N2 molecule as an efficient theoretical indicator for estimating NRR activities.

Which Transition Metal Atoms Can Be Embedded into Two-Dimensional Molybdenum Dichalcogenides and Add Magnetism?

Nano Letters ◽  
2019 ◽  
Vol 19 (7) ◽  
pp. 4581-4587 ◽  
Author(s):  
J. Karthikeyan ◽  
Hannu-Pekka Komsa ◽  
Matthias Batzill ◽  
Arkady V. Krasheninnikov
Keyword(s):  
Transition Metal ◽  
Two Dimensional ◽  
Metal Atoms ◽  
Transition Metal Atoms

Electronic properties of quasi two-dimensional transition metals chalcogenides with low-dimensional magnetism

Doklady BGUIR ◽  
2020 ◽  
Vol 18 (7) ◽  
pp. 87-95
Author(s):  
M. S. Baranava ◽  
P. A. Praskurava
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Exchange Interaction ◽  
Electronic Properties ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Two Dimensional ◽  
Transition Metal Atoms ◽  
Ground Magnetic ◽  
Low Dimensional

The search for fundamental physical laws which lead to stable high-temperature ferromagnetism is an urgent task. In addition to the already synthesized two-dimensional materials, there remains a wide list of possible structures, the stability of which is predicted theoretically. The article suggests the results of studying the electronic properties of MAX3 (M = Cr, Fe, A = Ge, Si, X = S, Se, Te) transition metals based compounds with nanostructured magnetism. The research was carried out using quantum mechanical simulation in specialized VASP software and calculations within the Heisenberg model. The ground magnetic states of twodimensional MAX3 and the corresponding energy band structures are determined. We found that among the systems under study, CrGeTe3 is a semiconductor nanosized ferromagnet. In addition, one is a semiconductor with a bandgap of 0.35 eV. Other materials are antiferromagnetic. The magnetic moment in MAX3 is localized on the transition metal atoms: in particular, the main one on the d-orbital of the transition metal atom (and only a small part on the p-orbital of the chalcogen). For CrGeTe3, the exchange interaction integral is calculated. The mechanisms of the formation of magnetic order was established. According to the obtained exchange interaction integrals, a strong ferromagnetic order is formed in the semiconductor plane. The distribution of the projection density of electronic states indicates hybridization between the d-orbital of the transition metal atom and the p-orbital of the chalcogen. The study revealed that the exchange interaction by the mechanism of superexchange is more probabilistic.

Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation.

2020 ◽  
Author(s):  
Xavier Deraet ◽  
Jan Turek ◽  
Mercedes Alonso ◽  
Frederik Tielens ◽  
Stefaan Cottenier ◽  
...  
Keyword(s):  
Transition Metal ◽  
Amorphous Silica ◽  
Silica Surface ◽  
Conceptual Dft ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

Laser Desorption/Ionization of Transition Metal Atoms and Oxides from Solid Argon

2000 ◽  
Vol 104 (35) ◽  
pp. 8173-8177 ◽  
Author(s):  
Lester Andrews ◽  
Andreas Rohrbacher ◽  
Christopher M. Laperle ◽  
Robert E. Continetti
Keyword(s):  
Transition Metal ◽  
Laser Desorption ◽  
Laser Desorption Ionization ◽  
Desorption Ionization ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Solid Argon
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