Reassessment of the Electronic Structure of Cr(VI) Sites Supported on Amorphous Silica and Implications for Cr Coordination Number

2018 ◽  
Vol 122 (8) ◽  
pp. 4349-4358 ◽  
Author(s):  
Nathan M. Peek ◽  
David B. Jeffcoat ◽  
Cristina Moisii ◽  
Lambertus van de Burgt ◽  
Salvatore Profeta ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Coordination Number ◽  
Amorphous Silica

Relation between electronic structure and coordination number for boron clusters

1985 ◽  
Vol 20 (5) ◽  
pp. 565-567
Author(s):  
S. A. Prosandeev ◽  
Yu. B. Paderno ◽  
V. P. Sachenko
Keyword(s):  
Electronic Structure ◽  
Coordination Number ◽  
Boron Clusters

scholarly journals Effect of the Free Volume on the Electronic Structure of Cu70Zr30 Metallic Glasses

Materials ◽  
2020 ◽  
Vol 13 (21) ◽  
pp. 4911
Author(s):  
Simon Evertz ◽  
Jochen M. Schneider
Keyword(s):  
Electronic Structure ◽  
Bond Strength ◽  
Coordination Number ◽  
Free Volume ◽  
Metallic Glasses ◽  
Volume Content ◽  
Short Distance ◽  
Volume Fraction ◽  
Plastic Behavior ◽  
Local Bonding

While it is accepted that the plastic behavior of metallic glasses is affected by their free volume content, the effect on chemical bonding has not been investigated systematically. According to electronic structure analysis, the overall bond strength is not significantly affected by the free volume content. However, with an increasing free volume content, the average coordination number decreases. Furthermore, the volume fraction of regions containing atoms with a lower coordination number increases. As the local bonding character changes from bonding to anti-bonding with a decreasing coordination number, bonding is weakened in the volume fraction of a lower coordination number. During deformation, the number of strong, short-distance bonds decreases more for free volume-containing samples than for samples without free volume, resulting in additional bond weakening. Therefore, we show that the introduction of free volume causes the formation of volume fractions of a lower coordination number, resulting in weaker bonding, and propose that this is the electronic structure origin of the enhanced plastic behavior reported for glasses containing free volume.

Connections Between 11B NMR Chemical Shifts and Electronic Structure in Metallaboranes. A Précis

1999 ◽  
Vol 64 (5) ◽  
pp. 767-782 ◽  
Author(s):  
Thomas P. Fehlner
Keyword(s):  
Electronic Structure ◽  
Chemical Shift ◽  
Transition Metal ◽  
Coordination Number ◽  
Chemical Shifts ◽  
Metal Cluster ◽  
Short Review ◽  
Electronic Charge ◽  
Chemical Shift Change ◽  
11B Nmr

An analysis of selected sets of metallaboranes in terms of a molecular orbital (MO) model of 11B chemical shift change is used to demonstrate the origin of transition metal effects on boron shifts for: (i) M-B edge protonation; (ii) replacement of direct B-B by M-B interactions; (iii) encapsulation of B in a metal cluster; (iv) change in metal identity; and (v) change in vertex coordination number. Metal effects on both filled and unfilled MO's are important but changes in the latter appear to dominate. Consequently, models based solely on filled orbital properties, e.g., electronic charge, are inadequate. A short review with 56 references.

scholarly journals Robustness of surface activity electronic structure-based descriptors of transition metals

2018 ◽  
Vol 20 (31) ◽  
pp. 20548-20554 ◽  
Author(s):  
Lorena Vega ◽  
Biel Martínez ◽  
Francesc Viñes ◽  
Francesc Illas
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metals ◽  
Coordination Number ◽  
Surface Activity ◽  
Metal Surfaces ◽  
Surface States ◽  
Density Functionals ◽  
Direct Relation ◽  
Transition Metal Surfaces

The d-band centre comes back from the dead being the most consistent of the main electronic descriptors, due to its excellent transferability between five density functionals. The robustness previously observed for bulk is here evaluated for transition metal surfaces and if large surface states are not involved, a direct relation with the coordination number is disclosed.

PHOTOEMISSION STUDIES OF Pd AND Pt IMPURITIES ON AND IN SILVER

1996 ◽  
Vol 10 (24) ◽  
pp. 1161-1174 ◽  
Author(s):  
W.-D. SCHNEIDER ◽  
F. PATTHEY ◽  
H.-V. ROY ◽  
M.-H. SCHAFFNER ◽  
B. DELLEY
Keyword(s):  
Electronic Structure ◽  
Coordination Number ◽  
Impurity Atom ◽  
Photoelectron Spectroscopy ◽  
Ultraviolet Photoelectron Spectroscopy ◽  
Many Body ◽  
Dilute Alloys ◽  
Impurity Model ◽  
Single Impurity ◽  
Different Temperatures

The electronic structure of Pd and Pt atoms adsorbed on the (100), (110), and (111) surfaces of silver and of the related dilute alloys has been studied at different temperatures using ultraviolet photoelectron spectroscopy (UPS). The observed differences in lineshape of the virtual bound palladium 4d (platinum 5d) state on isolated atoms supported on the differently oriented surfaces in comparison with an impurity atom embedded in the first layer and in the bulk are well accounted for by a many-body calculation performed within the Anderson single impurity model. This analysis clearly indicates a stronger sd-hybridization in the bulk than at the surface, consistent with the change in coordination number.

scholarly journals Numerical study of the electronic structure of amorphous silica

1997 ◽  
Vol 56 (15) ◽  
pp. 9469-9476 ◽  
Author(s):  
Thorsten Koslowski ◽  
Walter Kob ◽  
Katharina Vollmayr
Keyword(s):  
Electronic Structure ◽  
Amorphous Silica ◽  
Numerical Study

scholarly journals Electronic Structure Modulation in Cationic Boron Formazanate Complexes

2020 ◽  
Author(s):  
Ryan Maar ◽  
Benjamin D. Katzman ◽  
Paul D. Boyle ◽  
Viktor N. Staroverov ◽  
Joe Gilroy
Keyword(s):  
Electronic Structure ◽  
Coordination Number ◽  
Structural Variation ◽  
Electronic Excitation ◽  
Structure Modulation

The effect of charge, coordination number, and supporting ligands at boron in formazanate-based BN heterocycles is systematically explored. It is shown that the type and wavelength of the lowest-energy electronic excitation of these compounds can be modulated through structural variation at boron.

Electronic structure of molybdenum-involved amorphous silica buffer layer in MoOx/n-Si heterojunction

2019 ◽  
Vol 473 ◽  
pp. 20-24 ◽  
Author(s):  
Dongyun Chen ◽  
Ming Gao ◽  
Yazhou Wan ◽  
Yonghua Li ◽  
Haibo Guo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Buffer Layer ◽  
Amorphous Silica
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