Local decomposition of hybridization functions: Chemical insight into correlated molecular adsorbates

2021 ◽  
Vol 154 (14) ◽  
pp. 144108
Author(s):  
Marc Philipp Bahlke ◽  
Michaela Schneeberger ◽  
Carmen Herrmann
Keyword(s):  
Molecular Adsorbates ◽  
Insight Into

scholarly journals Local Decomposition of Hybridization Functions: Chemical Insight into Correlated Molecular Adsorbates

2021 ◽  
Author(s):  
Marc Philipp Bahlke ◽  
Michaela Schneeberger ◽  
Carmen Herrmann
Keyword(s):  
Transition Metal ◽  
Kondo Effect ◽  
Valuable Insight ◽  
Cluster Approach ◽  
Molecular Adsorbates ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Ligand Free ◽  
Single Transition ◽  
Insight Into

Hybridization functions are an established tool for investigating the coupling between a correlated subsystem (often a single transition metal atom) and its uncorrelated environment (the substrate and any ligands present). The hybridization function can provide valuable insight into why and how strong correlation features such as the Kondo effect can be chemically controlled in certain molecular adsorbates. To deepen this insight, we introduce a local decomposition of the hybridization function, based on a truncated cluster approach, enabling us to study individual effects on this function coming from specific parts of the systems (e.g., the surface, ligands, or parts of larger ligands). It is shown that a truncated-cluster approach can reproduce the Co 3<em>d</em> and Mn 3<em>d</em> hybridization functions from periodic boundary conditions in Co(CO)<sub>4</sub>/Cu(001) and MnPc/Ag(001) qualitatively well. By locally decomposing the hybridization functions, it is demonstrated at which energies the transition metal atoms are mainly hybridized with the substrate or with the ligand. For the Kondo-active the 3d<sub>x2−y2</sub> orbital in Co(CO)<sub>4</sub>/Cu(001), the hybridization function at the Fermi energy is substrate-dominated, so we can assign its enhancement compared with ligand-free Co to an indirect effect of ligand–substrate interactions. In MnPc/Ag(001), the same is true for the Kondo-active orbital, but for two other orbitals, there are both direct and indirect effects of the ligand, together resulting in such strong screening that their potential Kondo activity is suppressed. A local decomposition of hybridization functions could also be useful in other areas, such as analyzing the electrode self-energies in molecular junctions.

scholarly journals Local Decomposition of Hybridization Functions: Chemical Insight into Correlated Molecular Adsorbates

2021 ◽  
Author(s):  
Marc Philipp Bahlke ◽  
Michaela Schneeberger ◽  
Carmen Herrmann
Keyword(s):  
Transition Metal ◽  
Kondo Effect ◽  
Valuable Insight ◽  
Cluster Approach ◽  
Molecular Adsorbates ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Ligand Free ◽  
Single Transition ◽  
Insight Into

Hybridization functions are an established tool for investigating the coupling between a correlated subsystem (often a single transition metal atom) and its uncorrelated environment (the substrate and any ligands present). The hybridization function can provide valuable insight into why and how strong correlation features such as the Kondo effect can be chemically controlled in certain molecular adsorbates. To deepen this insight, we introduce a local decomposition of the hybridization function, based on a truncated cluster approach, enabling us to study individual effects on this function coming from specific parts of the systems (e.g., the surface, ligands, or parts of larger ligands). It is shown that a truncated-cluster approach can reproduce the Co 3<em>d</em> and Mn 3<em>d</em> hybridization functions from periodic boundary conditions in Co(CO)<sub>4</sub>/Cu(001) and MnPc/Ag(001) qualitatively well. By locally decomposing the hybridization functions, it is demonstrated at which energies the transition metal atoms are mainly hybridized with the substrate or with the ligand. For the Kondo-active the 3d<sub>x2−y2</sub> orbital in Co(CO)<sub>4</sub>/Cu(001), the hybridization function at the Fermi energy is substrate-dominated, so we can assign its enhancement compared with ligand-free Co to an indirect effect of ligand–substrate interactions. In MnPc/Ag(001), the same is true for the Kondo-active orbital, but for two other orbitals, there are both direct and indirect effects of the ligand, together resulting in such strong screening that their potential Kondo activity is suppressed. A local decomposition of hybridization functions could also be useful in other areas, such as analyzing the electrode self-energies in molecular junctions.

Calibration problems in hydrogen luminosities

1966 ◽  
Vol 24 ◽  
pp. 322-330
Author(s):  
A. Beer
Keyword(s):  
Galactic Structure ◽  
B Stars ◽  
Insight Into

The investigations which I should like to summarize in this paper concern recent photo-electric luminosity determinations of O and B stars. Their final aim has been the derivation of new stellar distances, and some insight into certain patterns of galactic structure.

Stochasting modeling of planetary ring systems

1984 ◽  
Vol 75 ◽  
pp. 461-469 ◽  
Author(s):  
Robert W. Hart
Keyword(s):  
Maximum Entropy ◽  
Ring System ◽  
The Sun ◽  
Ultimate State ◽  
Interparticle Interactions ◽  
Ring Systems ◽  
First Order ◽  
Planetary Ring ◽  
Insight Into

ABSTRACTThis paper models maximum entropy configurations of idealized gravitational ring systems. Such configurations are of interest because systems generally evolve toward an ultimate state of maximum randomness. For simplicity, attention is confined to ultimate states for which interparticle interactions are no longer of first order importance. The planets, in their orbits about the sun, are one example of such a ring system. The extent to which the present approximation yields insight into ring systems such as Saturn's is explored briefly.

Skeletal elements of crinoid echinoderms: High-resolution structural and microanalytical results

1983 ◽  
Vol 41 ◽  
pp. 194-195
Author(s):  
D. F. Blake ◽  
L. F. Allard ◽  
D. R. Peacor
Keyword(s):  
High Resolution ◽  
Marine Invertebrates ◽  
Sea Urchins ◽  
Structural Features ◽  
Sea Stars ◽  
High Resolution Tem ◽  
Relationship Of ◽  
The Relationship ◽  
Insight Into

Echinodermata is a phylum of marine invertebrates which has been extant since Cambrian time (c.a. 500 m.y. before the present). Modern examples of echinoderms include sea urchins, sea stars, and sea lilies (crinoids). The endoskeletons of echinoderms are composed of plates or ossicles (Fig. 1) which are with few exceptions, porous, single crystals of high-magnesian calcite. Despite their single crystal nature, fracture surfaces do not exhibit the near-perfect {10.4} cleavage characteristic of inorganic calcite. This paradoxical mix of biogenic and inorganic features has prompted much recent work on echinoderm skeletal crystallography. Furthermore, fossil echinoderm hard parts comprise a volumetrically significant portion of some marine limestones sequences. The ultrastructural and microchemical characterization of modern skeletal material should lend insight into: 1). The nature of the biogenic processes involved, for example, the relationship of Mg heterogeneity to morphological and structural features in modern echinoderm material, and 2). The nature of the diagenetic changes undergone by their ancient, fossilized counterparts. In this study, high resolution TEM (HRTEM), high voltage TEM (HVTEM), and STEM microanalysis are used to characterize tha ultrastructural and microchemical composition of skeletal elements of the modern crinoid Neocrinus blakei.

Structure and function of neural networks in the retina

1988 ◽  
Vol 46 ◽  
pp. 26-27
Author(s):  
Peter Sterling
Keyword(s):  
Ganglion Cells ◽  
Three Dimensional ◽  
Structure And Function ◽  
Synaptic Connections ◽  
Visual Axis ◽  
One Dimensional ◽  
Cat Retina ◽  
Ultrathin Sections ◽  
And Function ◽  
Insight Into

The synaptic connections in cat retina that link photoreceptors to ganglion cells have been analyzed quantitatively. Our approach has been to prepare serial, ultrathin sections and photograph en montage at low magnification (˜2000X) in the electron microscope. Six series, 100-300 sections long, have been prepared over the last decade. They derive from different cats but always from the same region of retina, about one degree from the center of the visual axis. The material has been analyzed by reconstructing adjacent neurons in each array and then identifying systematically the synaptic connections between arrays. Most reconstructions were done manually by tracing the outlines of processes in successive sections onto acetate sheets aligned on a cartoonist's jig. The tracings were then digitized, stacked by computer, and printed with the hidden lines removed. The results have provided rather than the usual one-dimensional account of pathways, a three-dimensional account of circuits. From this has emerged insight into the functional architecture.

Radiation Damage Studies with the HVEM

1972 ◽  
Vol 30 ◽  
pp. 680-681
Author(s):  
J. J. Laidler ◽  
B. Mastel
Keyword(s):  
Radiation Damage ◽  
Stainless Steels ◽  
Volume Expansion ◽  
Austenitic Stainless Steels ◽  
Test Facility ◽  
Fast Breeder Reactors ◽  
Breeder Reactors ◽  
Under Construction ◽  
Development Laboratory ◽  
Insight Into

One of the major materials problems encountered in the development of fast breeder reactors for commercial power generation is the phenomenon of swelling in core structural components and fuel cladding. This volume expansion, which is due to the retention of lattice vacancies by agglomeration into large polyhedral clusters (voids), may amount to ten percent or greater at goal fluences in some austenitic stainless steels. From a design standpoint, this is an undesirable situation, and it is necessary to obtain experimental confirmation that such excessive volume expansion will not occur in materials selected for core applications in the Fast Flux Test Facility, the prototypic LMFBR now under construction at the Hanford Engineering Development Laboratory (HEDL). The HEDL JEM-1000 1 MeV electron microscope is being used to provide an insight into trends of radiation damage accumulation in stainless steels, since it is possible to produce atom displacements at an accelerated rate with 1 MeV electrons, while the specimen is under continuous observation.

Failure Analysis With the Scanning Electron Microscope

1972 ◽  
Vol 30 ◽  
pp. 482-483
Author(s):  
John R. Devaney
Keyword(s):  
Electron Microscope ◽  
Scanning Electron Microscope ◽  
Integrated Circuits ◽  
Failure Analysis ◽  
High Reliability ◽  
Military Applications ◽  
Small Structure ◽  
Useful Life ◽  
Insight Into ◽  
Scanning Electron

Occasionally in history, an event may occur which has a profound influence on a technology. Such an event occurred when the scanning electron microscope became commercially available to industry in the mid 60's. Semiconductors were being increasingly used in high-reliability space and military applications both because of their small volume but, also, because of their inherent reliability. However, they did fail, both early in life and sometimes in middle or old age. Why they failed and how to prevent failure or prolong “useful life” was a worry which resulted in a blossoming of sophisticated failure analysis laboratories across the country. By 1966, the ability to build small structure integrated circuits was forging well ahead of techniques available to dissect and analyze these same failures. The arrival of the scanning electron microscope gave these analysts a new insight into failure mechanisms.

Study of the resistor material of an automotive spark plug by use of the charge-up effect along with elemental mapping in an electron microprobe

1991 ◽  
Vol 49 ◽  
pp. 742-743
Author(s):  
D. R. Liu ◽  
S. S. Shinozaki ◽  
J. S. Park ◽  
B. N. Juterbock
Keyword(s):  
Electron Microprobe ◽  
Present Report ◽  
Coated Sample ◽  
Valuable Insight ◽  
Elemental Mapping ◽  
Spark Plug ◽  
Carbon Coated ◽  
Electron Image ◽  
Electron Imaging ◽  
Insight Into

The electric and thermal properties of the resistor material in an automotive spark plug should be stable during its service lifetime. Containing many elements and many phases, this material has a very complex microstructure. Elemental mapping with an electron microprobe can reveal the distribution of all relevant elements throughout the sample. In this work, it is demonstrated that the charge-up effect, which would distort an electron image and, therefore, is normally to be avoided in an electron imaging work, could be used to advantage to reveal conductive and resistive zones in a sample. Its combination with elemental mapping can provide valuable insight into the underlying conductivity mechanism of the resistor.This work was performed in a CAMECA SX-50 microprobe. The spark plug used in the present report was a commercial product taken from the shelf. It was sectioned to expose the cross section of the resistor. The resistor was known not to contain the precious metal Au as checked on the carbon coated sample. The sample was then stripped of carbon coating and re-coated with Au.

Ultrastructure of neuromuscular relationships in the canine heartworm (dirofilaria immitis)

1986 ◽  
Vol 44 ◽  
pp. 278-279
Author(s):  
W. L. Steffens ◽  
Nancy B. Roberts ◽  
J. M. Bowen
Keyword(s):  
Dirofilaria Immitis ◽  
Domestic Dogs ◽  
Structural Description ◽  
Pharmacological Effects ◽  
Free Living ◽  
Canine Heartworm ◽  
The World ◽  
Synaptic Region ◽  
Muscle Innervation ◽  
Insight Into

The canine heartworm is a common and serious nematode parasite of domestic dogs in many parts of the world. Although nematode neuroanatomy is fairly well documented, the emphasis has been on sensory anatomy and primarily in free-living soil species and ascarids. Lee and Miller reported on the muscular anatomy in the heartworm, but provided little insight into the peripheral nervous system or myoneural relationships. The classical fine-structural description of nematode muscle innervation is Rosenbluth's earlier work in Ascaris. Since the pharmacological effects of some nematacides currently being developed are neuromuscular in nature, a better understanding of heartworm myoneural anatomy, particularly in reference to the synaptic region is warranted.

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