scholarly journals The Mechanisms for the Oxidative Addition of Imidazolium Salts to a Group 9 Transition Metal Atom (Co0, Rh0, and Ir0) and a Group 10 Transition Metal Atom (Ni0, Pd0, and Pt0): A Theoretical Study

10.5772/67567 ◽  
2017 ◽  
Author(s):  
Hsin-Yi Liao ◽  
Jia-Syun Lu ◽  
Ming-Der Su
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
Theoretical Study ◽  
Oxidative Addition ◽  
Transition Metal Atom ◽  
Imidazolium Salts ◽  
Group 10

Theoretical study of single transition metal atom modified MoP as a nitrogen reduction electrocatalyst

2019 ◽  
Vol 21 (11) ◽  
pp. 5950-5955 ◽  
Author(s):  
Miaomiao Han ◽  
Guozhong Wang ◽  
Haimin Zhang ◽  
Huijun Zhao
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
Theoretical Study ◽  
Transition Metal Atom ◽  
Nitrogen Reduction ◽  
Single Transition

The feasibility of N2 electroreduction to NH3 on different single metal atom modified MoP surfaces has been investigated systematically.

Doping the transition metal atom Fe, Co, Ni into C 48 B 12 fullerene for enhancing H 2 capture: A theoretical study

2014 ◽  
Vol 39 (24) ◽  
pp. 12741-12748 ◽  
Author(s):  
Chunmei Tang ◽  
Shengwei Chen ◽  
Weihua Zhu ◽  
Aimei Zhang ◽  
Kaixiao Zhang ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
Theoretical Study ◽  
Transition Metal Atom

Adsorption of 3d transition-metal atom on Stone-Wales defected arsenene: A theoretical study

2019 ◽  
Vol 130 ◽  
pp. 139-146
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
Theoretical Study ◽  
Transition Metal Atom

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.

The spin-dependent transport of transition metal encapsulated B40fullerene

RSC Advances ◽  
2016 ◽  
Vol 6 (46) ◽  
pp. 40155-40161 ◽  
Author(s):  
Wei Wang ◽  
Yan-Dong Guo ◽  
Xiao-Hong Yan
Keyword(s):  
Transition Metal ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Spin Dependent Transport ◽  
Dependent Transport

Two-probe systems of transition metal atom (X)-encapsulated B40fullerene contacted with Au electrodes, where X = Fe, Mn, Ni, and Co.

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