Unprecedented Catalysis of Cs+ Single Sites Confined in Y Zeolite Pores for Selective Csp3–H Bond Ammoxidation: Transformation of Inactive Cs+ Ions with a Noble Gas Electronic Structure to Active Cs+ Single Sites

ACS Catalysis ◽  
2021 ◽  
pp. 6698-6708
Author(s):  
Shankha S. Acharyya ◽  
Shilpi Ghosh ◽  
Yusuke Yoshida ◽  
Takuma Kaneko ◽  
Takehiko Sasaki ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Noble Gas ◽  
Y Zeolite ◽  
Cs Ions

Noble Gas Matrices May Change the Electronic Structure of Trapped Molecules: The UO2(Ng)4 [Ng=Ne, Ar] Case

2010 ◽  
Vol 16 (43) ◽  
pp. 12804-12807 ◽  
Author(s):  
Ivan Infante ◽  
Lester Andrews ◽  
Xeufeng Wang ◽  
Laura Gagliardi
Keyword(s):  
Electronic Structure ◽  
Noble Gas

scholarly journals Assessment of DFT Approaches in Noble Gas Clathrate-like Clusters: Stability and Thermodynamics

2021 ◽  
Author(s):  
Raquel Yanes-Rodríguez ◽  
Rita Prosmiti
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Noble Gas ◽  
Natural Orbital ◽  
Electronic Structure Methods ◽  
Local Pair

We have assessed the performance and accuracy of different wavefunction-based electronic structure methods, such as DFMP2 and domain-based local pair-natural orbital (DLPNO-CCSD(T)), as well as a variety of density functional...

Electronic structure of the noble-gas dimer ions

2009 ◽  
Vol 14 (S12) ◽  
pp. 257-269
Author(s):  
H. H. Michels ◽  
R. H. Hobbs ◽  
L. A. Wright
Keyword(s):  
Electronic Structure ◽  
Noble Gas

scholarly journals Noble gas endohedral fullerenes

2020 ◽  
Vol 11 (26) ◽  
pp. 6642-6652 ◽  
Author(s):  
Said Jalife ◽  
Jessica Arcudia ◽  
Sudip Pan ◽  
Gabriel Merino
Keyword(s):  
Electronic Structure ◽  
Noble Gas ◽  
Endohedral Fullerenes ◽  
Theoretical Investigations

This review focuses on the available experimental and theoretical investigations on noble gas (Ng) endohedral fullerenes, addressing the effects of confinement of one or more Ng atoms into the electronic structure and reactivity of fullerenes.

EELS Measurement of the Local Electronic Structure of Copper Atoms Segregated to Aluminum Grain Boundaries

1996 ◽  
Vol 54 ◽  
pp. 342-343
Author(s):  
S.J. Splinter ◽  
J. Bruley ◽  
P.E. Batson ◽  
D.A. Smith ◽  
R. Rosenberg
Keyword(s):  
Electronic Structure ◽  
Grain Boundaries ◽  
Boundary Segregation ◽  
Thin Layers ◽  
Nominal Composition ◽  
Spatially Resolved ◽  
Service Lifetime ◽  
Heat Treated ◽  
Probe Size ◽  
Local Electronic Structure

It has long been known that the addition of Cu to Al interconnects improves the resistance to electromigration failure. It is generally accepted that this improvement is the result of Cu segregation to Al grain boundaries. The exact mechanism by which segregated Cu increases service lifetime is not understood, although it has been suggested that the formation of thin layers of θ-CuA12 (or some metastable substoichiometric precursor, θ’ or θ”) at the boundaries may be necessary. This paper reports measurements of the local electronic structure of Cu atoms segregated to Al grain boundaries using spatially resolved EELS in a UHV STEM. It is shown that segregated Cu exists in a chemical environment similar to that of Cu atoms in bulk θ-phase precipitates.Films of 100 nm thickness and nominal composition Al-2.5wt%Cu were deposited by sputtering from alloy targets onto NaCl substrates. The samples were solution heat treated at 748K for 30 min and aged at 523K for 4 h to promote equilibrium grain boundary segregation. EELS measurements were made using a Gatan 666 PEELS spectrometer interfaced to a VG HB501 STEM operating at 100 keV. The probe size was estimated to be 1 nm FWHM. Grain boundaries with the narrowest projected width were chosen for analysis. EDX measurements of Cu segregation were made using a VG HB603 STEM.

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