Geometries and Electronic Properties of Transition Metal Hafnium-Doped Boron Clusters: A Computational Investigation

2015 ◽  
Vol 36 (3) ◽  
pp. 252-272 ◽  
Author(s):  
Run-Ning Zhao ◽  
Yanhong Yuan ◽  
Ju-Guang Han
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Computational Investigation ◽  
Boron Clusters

scholarly journals Structure, stability, and electronic properties of singly and doubly transition metal doped boron clusters B14M

2019 ◽  
Vol 128 (1B) ◽  
pp. 49
Author(s):  
My-phuong Pham-ho ◽  
My-Phuong Pham-Ho ◽  
Tam Minh Nguyen
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Binding Energies ◽  
Structure Stability ◽  
Density Of State ◽  
Boron Clusters ◽  
Double Ring ◽  
Equilibrium Structures ◽  
Energy Equilibrium ◽  
Metal Doped

<p>An examination of the first-row transition metal doped boron clusters, B<sub>14</sub>M (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, and Cu) in the neutral state, is carried out using DFT quantum chemical calculations. The lowest-energy equilibrium structures of the clusters considered are identified at TPSSh/ 6-311+G(d) level. It is found that the structural patterns of doped species evolve from exohedrally capped quasi-planar structure B<sub>14</sub> to endohedrally doped double ring tubular when M goes from Sc to Cu. The B<sub>14</sub>Ti and B<sub>14</sub>Fe turn out to be remarkable species due to their enhanced thermodynamic stabilities with larger average binding energies. Their electronic properties can be understood in terms of the density of state (DOS).</p><p> </p>

Structures and electronic properties of the transition metal-adsorbed B36 clusters

2020 ◽  
Vol 34 (34) ◽  
pp. 2050387
Author(s):  
Zhi Li ◽  
Zhen Zhao ◽  
Qi Wang ◽  
Tao-Tao Shao
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Molecular Orbital ◽  
Structural Stability ◽  
Metal Doping ◽  
Boron Clusters ◽  
Kinetic Activity ◽  
Highest Occupied Molecular Orbital ◽  
Lowest Unoccupied Molecular Orbital

Metal doping is considered as an effective method to stabilize the structures and optimize the properties of boron clusters. The structures and electronic properties of the [Formula: see text] clusters have been calculated at the Perdew–Burkle–Ernzerhof (PBE) level. The results reveal that the Cu atoms for the [Formula: see text] clusters unexpectedly enter the [Formula: see text] clusters. Ti, V, Co, Ni, Zr, Hf, Ta and W can obviously increase the structural stability of pristine [Formula: see text] clusters. The Ti, Cr, Fe, Ni and Zn; Y, Ru and Ag; Lu, Ta, Ir and Au-adsorbed [Formula: see text] clusters display higher kinetic activity than other [Formula: see text] clusters. The d orbital electrons of the TM atoms will significantly affect the distributions of the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) states of pristine [Formula: see text] clusters. All the TM–B bonds of the [Formula: see text] clusters display covalent characters.

Intercalation of First Row Transition Metals inside Covalent-Organic Frameworks (COF): a Strategy to Fine Tune the Electronic Properties of Porous Crystalline Materials

2018 ◽  
Author(s):  
Srimanta Pakhira ◽  
Jose Mendoza-Cortes
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Electronic Properties ◽  
High Surface ◽  
Electronic Devices ◽  
High Surface Area ◽  
Main Role ◽  
Covalent Organic Frameworks ◽  
Porous Network ◽  
Crystalline Materials

<div>Covalent organic frameworks (COFs) have emerged as an important class of nano-porous crystalline materials with many potential applications. They are intriguing platforms for the design of porous skeletons with special functionality at the molecular level. However, despite their extraordinary properties, it is difficult to control their electronic properties, thus hindering the potential implementation in electronic devices. A new form of nanoporous material, COFs intercalated with first row transition metal is proposed to address this fundamental drawback - the lack of electronic tunability. Using first-principles calculations, we have designed 31 new COF materials <i>in-silico</i> by intercalating all of the first row transition metals (TMs) with boroxine-linked and triazine-linked COFs: COF-TM-x (where TM=Sc-Zn and x=3-5). This is a significant addition considering that only 187 experimentally COFs structures has been reported and characterized so far. We have investigated their structure and electronic properties. Specifically, we predict that COF's band gap and density of states (DOSs) can be controlled by intercalating first row transition metal atoms (TM: Sc - Zn) and fine tuned by the concentration of TMs. We also found that the $d$-subshell electron density of the TMs plays the main role in determining the electronic properties of the COFs. Thus intercalated-COFs provide a new strategy to control the electronic properties of materials within a porous network. This work opens up new avenues for the design of TM-intercalated materials with promising future applications in nanoporous electronic devices, where a high surface area coupled with fine-tuned electronic properties are desired.</div>

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.

Synthesis and Electronic Properties of Transition Metal Complexes Containing Sulfonamidoquinoline Ligands

Polyhedron ◽  
2021 ◽  
pp. 115269
Author(s):  
Matthew T. Gole ◽  
Patrick Pauls ◽  
Sage F. Hartlaub ◽  
Chip Nataro ◽  
Lauren M. Rossiter ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Electronic Properties ◽  
Transition Metal Complexes

scholarly journals Experimental and Theoretical Insights into the Electronic Properties of Anionic N-Heterocyclic Dicarbenes through the Rational Synthesis of Their Transition Metal Complexes

2021 ◽  
Vol 60 (6) ◽  
pp. 4015-4025
Author(s):  
Alina A. Grineva ◽  
Oleg A. Filippov ◽  
Yves Canac ◽  
Jean-Baptiste Sortais ◽  
Sergei E. Nefedov ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Electronic Properties ◽  
Transition Metal Complexes

scholarly journals First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

2015 ◽  
Vol 33 (2) ◽  
pp. 251-258
Author(s):  
Bendouma Doumi ◽  
Allel Mokaddem ◽  
Mustapha Ishak-Boushaki ◽  
Miloud Boutaleb ◽  
Abdelkader Tadjer
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
The Difference ◽  
Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

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