scholarly journals Bonding and Oxidation State of a Transition Metal Atom Encapsulated in an Isolated Octahedral Cluster Cation of Main Group Elements: Synthesis, Crystal Structure, and Electronic Structure of Pt2In14Ga3O8F15 Containing Highly Positive 18-Electron Complex [PtIn6]10+ and Low-Valent In+ Ions.

ChemInform ◽  
2005 ◽  
Vol 36 (21) ◽  
Author(s):  
Juergen Koehler ◽  
Jen-Hui Chang ◽  
Myung-Hwan Whangbo
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Transition Metal ◽  
Oxidation State ◽  
Metal Atom ◽  
Main Group ◽  
Transition Metal Atom ◽  
Octahedral Cluster ◽  
Main Group Elements ◽  
Cluster Cation

5d transition-metal atom/5d–3d dimer adsorption tailored electronic structure and magnetic anisotropy of two-dimensional WSe2 monolayers

2020 ◽  
Vol 8 (33) ◽  
pp. 11417-11425 ◽  
Author(s):  
Chi Zhang ◽  
Xiaocha Wang ◽  
Wenbo Mi
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Magnetic Anisotropy ◽  
Metal Atom ◽  
Transition Metal Atom ◽  
Two Dimensional ◽  
Potential Applications

Two-dimensional (2D) WSe2 monolayers have attracted much attention due to their unique electronic structure, and have potential applications in nanoelectronic, optoelectronic, spintronic and valleytronic devices.

Electronic Structure of Ru2 Si3

1991 ◽  
Vol 234 ◽  
Author(s):  
P. Pecheur ◽  
G. Toussaint
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Electron Concentration ◽  
Valence Electron ◽  
Tight Binding ◽  
Transition Metal Atom ◽  
Valence Electron Concentration ◽  
Tight Binding Method ◽  
The Stability

ABSTRACTThe electronic structure of Ru2Si3 has been calculated with the empirical tight binding method and the recursion procedure. The calculation strongly indicates that there exists a gap in the structure, which makes Ru2Si3 semiconducting, as found experimentally and explains the stability of the chimney-ladder phases for a valence electron concentration per transition metal atom smaller than 14.

The Influence of a Single Transition Metal Atom on the Reactivity of Main Group Metal Clusters in the Gas Phase

2014 ◽  
Vol 640 (14) ◽  
pp. 2701-2707 ◽  
Author(s):  
Marco Neumaier ◽  
Christian Schenk ◽  
Hansgeorg Schnöckel ◽  
Andreas Schnepf
Keyword(s):  
Transition Metal ◽  
Gas Phase ◽  
Metal Atom ◽  
Metal Clusters ◽  
Main Group ◽  
Transition Metal Atom ◽  
Group Metal ◽  
Main Group Metal ◽  
Single Transition

Influence of a transition metal atom on the geometry and electronic structure of Mg and Mg–H clusters

2009 ◽  
Vol 480 (1) ◽  
pp. 114-116 ◽  
Author(s):  
M.Yu. Siretskiy ◽  
M.G. Shelyapina ◽  
D. Fruchart ◽  
S. Miraglia ◽  
N.E. Skryabina
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Transition Metal Atom

Steady semiconducting properties of monolayer PtSe2 with non-metal atom and transition metal atom doping

2020 ◽  
Vol 22 (10) ◽  
pp. 5765-5773 ◽  
Author(s):  
Xu Zhao ◽  
Ranzhuo Huang ◽  
Tianxing Wang ◽  
Xianqi Dai ◽  
Shuyi Wei ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Density Functional ◽  
Transition Metal Atom ◽  
Functional Theory ◽  
Semiconducting Properties

Based on density functional theory, the electronic structure and magnetic properties of monolayer PtSe2 doped with different atoms were studied.

Electronic structure and magnetic properties of 3d transition-metal atom adsorbed SnO monolayers

2019 ◽  
Vol 493 ◽  
pp. 404-410 ◽  
Author(s):  
K. Nie ◽  
X.C. Wang ◽  
W.B. Mi
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
Transition Metal Atom

The magnetic and optical properties of 3d transition metal doped SnO2 nanosheets

RSC Advances ◽  
2015 ◽  
Vol 5 (31) ◽  
pp. 24306-24312 ◽  
Author(s):  
Yong Feng ◽  
Wei-Xiao Ji ◽  
Bao-Jun Huang ◽  
Xin-lian Chen ◽  
Feng Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Optical Properties ◽  
Electronic Structure ◽  
Transition Metal ◽  
Metal Atom ◽  
First Principles ◽  
Transition Metal Atom ◽  
First Principles Calculations ◽  
Metal Doped

Based on first-principles calculations, we study the electronic structure, magnetic properties and optical properties of transition metal atom doped SnO2NSs.

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.

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