Electronic structures of methylated azaferrocenes and their borane adducts: Photoelectron spectroscopy and electronic structure calculations

2012 ◽  
Vol 41 (13) ◽  
pp. 3675 ◽  
Author(s):  
Tim J. Brunker ◽  
Branka Kovač ◽  
Konrad Kowalski ◽  
Walther Polit ◽  
Rainer F. Winter ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Structure Calculations

scholarly journals Negative ion photoelectron spectroscopy of P2N3−: electron affinity and electronic structures of P2N3˙

2016 ◽  
Vol 7 (7) ◽  
pp. 4667-4675 ◽  
Author(s):  
Gao-Lei Hou ◽  
Bo Chen ◽  
Wesley J. Transue ◽  
David A. Hrovat ◽  
Christopher C. Cummins ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Electron Affinity ◽  
Photoelectron Spectroscopy ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Negative Ion ◽  
Aromatic Molecule ◽  
High Level ◽  
Structure Calculations

The newly synthesized P2N3−, a planar all-inorganic aromatic molecule is investigated by negative ion photoelectron spectroscopy and high-level ab initio electronic structure calculations.

Molecular and electronic structures of donor-functionalized dysprosium pentadienyl complexes

2015 ◽  
Vol 44 (16) ◽  
pp. 7109-7113 ◽  
Author(s):  
Benjamin M. Day ◽  
Nicholas F. Chilton ◽  
Richard A. Layfield
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Molecular Structures ◽  
Magnetic Axis ◽  
Structure Calculations

The molecular structures of two dysprosium complexes of donor-functionalized pentadienyl ligands are described. Electronic structure calculations reveal that the W-shaped pentadienyl ligand strongly influences the orientation of the main magnetic axis of the ground Kramers doublets in both complexes.

scholarly journals Electronic Structure Calculations of A2Ti2O7(A = Dy, Ho, and Y)

2013 ◽  
Vol 2013 ◽  
pp. 1-8 ◽  
Author(s):  
H. Y. Xiao
Keyword(s):  
Electronic Structure ◽  
Strong Interaction ◽  
Electronic Structures ◽  
Coulomb Repulsion ◽  
Electronic Structure Calculations ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Structural And Electronic Properties ◽  
Structure Calculations ◽  
Irradiation Resistance

Ab initiocalculations have been performed on titanate pyrochlores A2Ti2O7(A = Dy, Ho, and Y) to investigate their electronic structures. The generalized gradient approximation (GGA) +Uformalism has been used to correct the strong onsite Coulomb repulsion between the localized 4f electrons. The effects of effectiveUvalues on the structural and electronic properties of A2Ti2O7(A = Dy, Ho, and Y) have been discussed. It is shown that Dy2Ti2O7and Ho2Ti2O7exhibit different electronic structures from Y2Ti2O7. The strong interaction between Dy and Ho 4f electrons and O 2p orbitals may increase the covalency of〈Dy–O〉and〈Ho–O〉bonds and decrease their irradiation resistance.

scholarly journals Photoelectron Spectroscopy and Electronic Structure Calculations of d1Vanadocene Compounds with Chelated Dithiolate Ligands:  Implications for Pyranopterin Mo/W Enzymes

2007 ◽  
Vol 46 (25) ◽  
pp. 10639-10646 ◽  
Author(s):  
Matthew A. Cranswick ◽  
Alice Dawson ◽  
J. Jon A. Cooney ◽  
Nadine E. Gruhn ◽  
Dennis L. Lichtenberger ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Electronic Structure Calculations ◽  
Structure Calculations

scholarly journals A study of the Group 1 metal tetra-aza macrocyclic complexes [M(Me4cyclen)(L)]+ using electronic structure calculations

2017 ◽  
Vol 46 (44) ◽  
pp. 15301-15310 ◽  
Author(s):  
Hanusha Bhakhoa ◽  
Lydia Rhyman ◽  
Edmond P. Lee ◽  
Daniel K. W. Mok ◽  
Ponnadurai Ramasami ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structures ◽  
Electronic Structure Calculations ◽  
Macrocyclic Complexes ◽  
Structure Calculations ◽  
Group 1

Metal-cyclen complexes have a number of important applications. In this work, the electronic structures and preparative conditions are investigated for some Group 1 metal (M), [M(Me4cyclen)L]+ complexes.

Revealing chemical ordering in Pt–Co nanoparticles using electronic structure calculations and X-ray photoelectron spectroscopy

2015 ◽  
Vol 17 (42) ◽  
pp. 28298-28310 ◽  
Author(s):  
Gábor Kovács ◽  
Sergey M. Kozlov ◽  
Iva Matolínová ◽  
Mykhailo Vorokhta ◽  
Vladimír Matolín ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectroscopy ◽  
Shell Structure ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Optimization Method ◽  
X Ray ◽  
Chemical Ordering ◽  
Co Nanoparticles ◽  
Structure Calculations

PtYCo1−Y-core@Co-rich-subsurface@Pt-shell structure is identified in several nm large Pt–Co particles using X-ray photoelectron spectroscopy and an optimization method based on density-functional calculations.

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