scholarly journals Electronic structures and spectroscopic signatures of silicon-vacancy containing nanodiamonds

2018 ◽  
Vol 98 (20) ◽  
Author(s):  
Alessio Petrone ◽  
Ryan A. Beck ◽  
Joseph M. Kasper ◽  
Xiaosong Li ◽  
Yue Huang ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Silicon Vacancy ◽  
Spectroscopic Signatures

Systematics of fullerenes and related clusters

1993 ◽  
Vol 343 (1667) ◽  
pp. 39-52 ◽  
Keyword(s):  
Electronic Structures ◽  
Present Author ◽  
Water Clusters ◽  
Magic Number ◽  
Carbon Clusters ◽  
Geometric Shapes ◽  
Doped Fullerenes ◽  
Point Groups ◽  
Spectroscopic Signatures ◽  
Boron Nitrogen

Qualitative theoretical treatments of the fullerene family of molecules can be used to count possible isomers and predict their geometric shapes, point groups, electronic structures, vibrational and NMR spectroscopic signatures. Isomers are generated by the ring-spiral algorithm due to D. E. Manolopoulos. Geometrically based magic number rules devised by the present author account for all electronically closed π shells within the Hiickel approximation and these ‘leapfrog’ and ‘cylinder’ rules apply to the wider class of ‘fulleroid’ structures constructed with rings of other sizes. Extrapolations from the theory of carbon clusters are described for doped fullerenes, metallocarbohedrenes, fully substituted boron-nitrogen heterofullerenes and decorated-fullerene models for water clusters.

Electronic structures and spectroscopic signatures of diiron intermediates generated by O2 activation of nonheme iron(ii)–thiolate complexes

2021 ◽  
Author(s):  
Danushka M. Ekanayake ◽  
Dao Pham ◽  
Andrew L. Probst ◽  
Joshua R. Miller ◽  
Codrina V. Popescu ◽  
...  
Keyword(s):  
Computational Methods ◽  
Electronic Structures ◽  
Nonheme Iron ◽  
O2 Activation ◽  
Thiolate Complexes ◽  
Iron Thiolate ◽  
Spectroscopic Signatures

Spectroscopic and computational methods are employed to elucidate the geometric and electronic structures of diiron intermediates arising from the reaction of biomimetic nonheme iron–thiolate complexes with O2.

The Nature of Oxide Surfaces: Topographic and Electronic Structure

1993 ◽  
Vol 51 ◽  
pp. 966-967
Author(s):  
Dawn A. Bonnell ◽  
Yong Liang
Keyword(s):  
Transition Metal Oxides ◽  
Electronic Structures ◽  
Recent Progress ◽  
Spatial Localization ◽  
Level Of Detail ◽  
Scanning Tunneling ◽  
Oxide Surfaces ◽  
Tunneling Microscopy ◽  
Considerable Effort ◽  
Complete Understanding

Recent progress in the application of scanning tunneling microscopy (STM) and tunneling spectroscopy (STS) to oxide surfaces has allowed issues of image formation mechanism and spatial resolution limitations to be addressed. As the STM analyses of oxide surfaces continues, it is becoming clear that the geometric and electronic structures of these surfaces are intrinsically complex. Since STM requires conductivity, the oxides in question are transition metal oxides that accommodate aliovalent dopants or nonstoichiometry to produce mobile carriers. To date, considerable effort has been directed toward probing the structures and reactivities of ZnO polar and nonpolar surfaces, TiO2 (110) and (001) surfaces and the SrTiO3 (001) surface, with a view towards integrating these results with the vast amount of previous surface analysis (LEED and photoemission) to build a more complete understanding of these surfaces. However, the spatial localization of the STM/STS provides a level of detail that leads to conclusions somewhat different from those made earlier.

Advanced Electronic Structures

1992 ◽  
Author(s):  
Mark van Schilfgaarde
Keyword(s):  
Electronic Structures

On the Structure of Lead(II) Complexes in Aqueous Solutions. I. Trinuclear Clusters

1995 ◽  
Vol 60 (4) ◽  
pp. 527-536 ◽  
Author(s):  
Martin Breza ◽  
Alena Manová
Keyword(s):  
Quantum Chemistry ◽  
Aqueous Solutions ◽  
Electronic Structures ◽  
Mndo Method ◽  
Model Systems ◽  
Trinuclear Clusters ◽  
The Stability ◽  
Semiempirical Mndo

Using semiempirical MNDO method of quantum chemistry the optimal geometries and corresponding electronic structures of [Pb3(OH)n]6-n model systems as well as of their hydrated [Pb3(OH)n(H2O)8-n]6-n analogues (n = 4, 5) are investigated. The most stable trinuclear lead(II) complexes present in aqueous solutions correspond to cyclo-(μ3-OH)(μ2-OH)3Pb32+, Pb(μ-OH)2Pb(μ-OH)2Pb2+, cyclo-(μ3-OH)2(μ2-OH)3Pb3+, Pb(OH)(μ-OH)2Pb(μ-OH)Pb(OH)+ and Pb(OH)(μ-OH)2Pb(μ-OH)2Pb+ systems. The key role of OH bridges (by vanishing direct Pb-Pb bonds) on the stability of individual isomers is discussed.

ESR, spectroscopic, and quantum-chemical studies on the electronic structures of complexes formed by Cu(I) with radicals

1986 ◽  
Vol 22 (1) ◽  
pp. 27-33
Author(s):  
N. P. Gritsan ◽  
O. M. Usov ◽  
N. V. Shokhirev ◽  
I. V. Khmelinskii ◽  
V. F. Plyusnin ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Quantum Chemical ◽  
Chemical Studies ◽  
Quantum Chemical Studies
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