Theoretical studies on the oxidation states and electronic structures of actinide-borides: AnB12 (An = Th–Cm) clusters

2018 ◽  
Vol 20 (37) ◽  
pp. 23856-23863 ◽  
Author(s):  
Shu-Xian Hu ◽  
Mingyang Chen ◽  
Bingyun Ao
Keyword(s):  
Density Functional Theory ◽  
Oxidation State ◽  
Electronic Structures ◽  
Density Functional ◽  
Oxidation States ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Actinide Series ◽  
Metal Doped ◽  
Half Sandwich

The electronic structures of actinide metal doped half sandwich AnB12 (An = Th to Cm) clusters are explored and characterized using relativistic density functional theory. The trend of oxidation state across the actinide series in AnB12 exhibits two turning points, +V in Pa and +II in Am.

scholarly journals Theoretical studies of optoelectronic, magnetization and heat transport properties of conductive metal adatoms adsorbed on edge chlorinated nanographenes

RSC Advances ◽  
2018 ◽  
Vol 8 (32) ◽  
pp. 17723-17731
Author(s):  
Ruby Srivastava
Keyword(s):  
Density Functional Theory ◽  
Transport Properties ◽  
Quantum Transport ◽  
Electronic Structures ◽  
Density Functional ◽  
Basis Functions ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Heat Transport Properties ◽  
Plane Wave Basis Functions

The electronic structures, magnetization and quantum transport properties of edge chlorinated nanographenes functionalized with conductive metal adatoms have been investigated by means of density functional theory with plane wave basis functions.

Density functional theory analyses of bis(bipyridine)ruthenium noninnocent quinonoid and thiolosulfinato complexes containing ligands formally in the semiquinone oxidation state

2009 ◽  
Vol 87 (10) ◽  
pp. 1451-1459 ◽  
Author(s):  
A. B.P. Lever
Keyword(s):  
Density Functional Theory ◽  
Oxidation State ◽  
Electronic Structures ◽  
Continuum Model ◽  
Density Functional ◽  
Open Shell ◽  
Functional Theory ◽  
Polarized Continuum Model ◽  
Spin Densities ◽  
Sulfur Donor

Density functional theory and the polarized continuum model are used to derive the electronic structures of some open-shell, bis(bipyridine)ruthenium complexes bound to noninnocent quinonoid or thiolosulfinato ligands formally in the semiquinone oxidation state. The noninnocent properties of the o-thiolosulfinato ligand are explored and compared with those of the more conventional o-semiquinones with nitrogen, oxygen, and sulfur donor atoms. Spin densities are shown to be fairly localized in the metallocycle ring. It is demonstrated that oxidation of the parent [RuII(bpy)2 (1,2-(S,SO2)–C6H4] species occurs primarily in the metallocycle ring and is localized in the Ru–S0 bond.

4d transition-metal doped hematite for enhancing photoelectrochemical activity: theoretical prediction and experimental confirmation

RSC Advances ◽  
2015 ◽  
Vol 5 (25) ◽  
pp. 19353-19361 ◽  
Author(s):  
Haijun Pan ◽  
Xiangying Meng ◽  
Jiajia Cai ◽  
Song Li ◽  
Gaowu Qin
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Theoretical Prediction ◽  
Electronic Structures ◽  
Density Functional ◽  
Experimental Confirmation ◽  
Photoelectrochemical Activity ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Metal Doped

To explore the photoelectrochemical efficiency of hematite as a photoanode, we comprehensively investigate the electronic structures of hematite doped with 4d transition-metal X (X = Y, Zr, Mo, Tc, Rh, and Ru) based on the density-functional theory (DFT).

Density functional theory studies of transition metal doped Ti3N2 MXene monolayer

2021 ◽  
Vol 197 ◽  
pp. 110613
Author(s):  
Ijeoma Cynthia Onyia ◽  
Stella Ogochukwu Ezeonu ◽  
Dmitri Bessarabov ◽  
Kingsley Onyebuchi Obodo
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Doped

scholarly journals Atoms in Highly Symmetric Environments: H in Rhodium and Cobalt Cages, H in an Octahedral Hole in MgO, and Metal Atoms Ca-Zn in C20 Fullerenes

Symmetry ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1281
Author(s):  
Zikri Altun ◽  
Erdi Ata Bleda ◽  
Carl Trindle
Keyword(s):  
Density Functional Theory ◽  
Quantum Theory ◽  
Coordination Number ◽  
Electronic Structures ◽  
Density Functional ◽  
Functional Theory ◽  
Metal Atoms ◽  
Tetragonal Pyramidal ◽  
Non Covalent Interactions ◽  
Covalent Interactions

An atom trapped in a crystal vacancy, a metal cage, or a fullerene might have many immediate neighbors. Then, the familiar concept of valency or even coordination number seems inadequate to describe the environment of that atom. This difficulty in terminology is illustrated here by four systems: H atoms in tetragonal-pyramidal rhodium cages, H atom in an octahedral cobalt cage, H atom in a MgO octahedral hole, and metal atoms in C20 fullerenes. Density functional theory defines structure and energetics for the systems. Interactions of the atom with its container are characterized by the quantum theory of atoms in molecules (QTAIM) and the theory of non-covalent interactions (NCI). We establish that H atoms in H2Rh13(CO)243− trianion cannot be considered pentavalent, H atom in HCo6(CO)151− anion cannot be considered hexavalent, and H atom in MgO cannot be considered hexavalent. Instead, one should consider the H atom to be set in an environmental field defined by its 5, 6, and 6 neighbors; with interactions described by QTAIM. This point is further illustrated by the electronic structures and QTAIM parameters of M@C20, M=Ca to Zn. The analysis describes the systematic deformation and restoration of the symmetric fullerene in that series.

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