Influence of ancillary ligands on the electronic structure and anion sensing features of ligand bridged diruthenium complexes

2013 ◽  
Vol 42 (37) ◽  
pp. 13733 ◽  
Author(s):  
Ankita Das ◽  
Tanaya Kundu ◽  
Shaikh M. Mobin ◽  
José Luis Priego ◽  
Reyes Jiménez-Aparicio ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Anion Sensing ◽  
Ancillary Ligands

Theoretical investigation of the electronic structure and photophysical properties of a series of Ir(iii) complexes bearing pentafluorosulfanyl groups

2019 ◽  
Vol 43 (25) ◽  
pp. 9916-9923 ◽  
Author(s):  
Jing Gao ◽  
Xin Li ◽  
Deming Han ◽  
Jiawei Li ◽  
Xiaohong Shang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Photophysical Properties ◽  
Emission Spectra ◽  
Time Dependent ◽  
Functional Theory ◽  
Ancillary Ligands ◽  
Dependent Density

The electronic structure, absorption and emission spectra, charge injection/transport ability and phosphorescence quantum efficiency of a series of cyclometalated iridium(iii) complexes with different ancillary ligands are studied using density functional theory (DFT) and time-dependent density functional theory (TDDFT) methods.

scholarly journals A computational study of the effects of ancillary ligands on copper(i)–ethylene interaction

2015 ◽  
Vol 39 (7) ◽  
pp. 5410-5419 ◽  
Author(s):  
Stéphanie Halbert ◽  
Hélène Gérard
Keyword(s):  
Electronic Structure ◽  
Coordination Mode ◽  
Computational Study ◽  
Ancillary Ligands

Structural and electronic calculations on a ligand database are used to quantify the influence of the ancillary ligands and coordination mode on the electronic structure of Cu(i) ethylene complexes.

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.

Electronic structure studies of conducting polymers by electron energy-loss spectroscopy

1996 ◽  
Vol 54 ◽  
pp. 160-161
Author(s):  
J. Fink
Keyword(s):  
Electronic Structure ◽  
Conducting Polymers ◽  
Conjugated Polymers ◽  
Electron Acceptors ◽  
Electron Donors ◽  
Light Emitting ◽  
One Dimensional ◽  
New Class ◽  
Electrical Conductivities ◽  
Electron Energy Loss

Conducting polymers comprises a new class of materials achieving electrical conductivities which rival those of the best metals. The parent compounds (conjugated polymers) are quasi-one-dimensional semiconductors. These polymers can be doped by electron acceptors or electron donors. The prototype of these materials is polyacetylene (PA). There are various other conjugated polymers such as polyparaphenylene, polyphenylenevinylene, polypoyrrole or polythiophene. The doped systems, i.e. the conducting polymers, have intersting potential technological applications such as replacement of conventional metals in electronic shielding and antistatic equipment, rechargable batteries, and flexible light emitting diodes.Although these systems have been investigated almost 20 years, the electronic structure of the doped metallic systems is not clear and even the reason for the gap in undoped semiconducting systems is under discussion.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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