scholarly journals Effect of Passivation on Stability and Electronic Structure of Bulk-like ZnO Clusters

ACS Omega ◽  
2018 ◽  
Vol 3 (7) ◽  
pp. 7692-7702 ◽  
Author(s):  
Prashant V. Gaikwad ◽  
Pradeep K. Pujari ◽  
Anjali Kshirsagar
Keyword(s):  
Electronic Structure ◽  
Zno Clusters

scholarly journals Structural Features That Stabilize ZnO Clusters: An Electronic Structure Approach

Computation ◽  
2013 ◽  
Vol 1 (1) ◽  
pp. 16-26 ◽  
Author(s):  
Csaba Szakacs ◽  
Erika Merschrod S. ◽  
Kristin Poduska
Keyword(s):  
Electronic Structure ◽  
Structural Features ◽  
Structure Approach ◽  
Zno Clusters

STUDY OF THE ELECTRONIC AND STRUCTURAL PROPERTIES OF ZnO CLUSTERS

2010 ◽  
Vol 24 (17) ◽  
pp. 3297-3309 ◽  
Author(s):  
BIPLAB SANYAL ◽  
ABHIJIT MOOKERJEE
Keyword(s):  
Electronic Structure ◽  
Structural Properties ◽  
Size Range ◽  
Binding Energies ◽  
First Principle ◽  
Ring Structures ◽  
Zno Clusters ◽  
Electronic And Structural Properties ◽  
Homo Lumo

We present a systematic first-principle study of the structures, energetics and electronic structure of (ZnO) n clusters in the size range 1 ≤ n≤ 12. We show that the planar ring structures are stable for n < 8, while spheroidal structures made out of rings of (ZnO) 3 and (ZnO) 2 are stable for n ≥ 8. We examine the binding energies and HOMO–LUMO gaps of the clusters and try to understand our results from simple physical ideas.

Experimental and first-principles study of guanine adsorption on ZnO clusters

2014 ◽  
Vol 16 (42) ◽  
pp. 23461-23475 ◽  
Author(s):  
V. L. Chandraboss ◽  
B. Karthikeyan ◽  
S. Senthilvelan
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
First Principles Study ◽  
Zno Clusters

Electronic structure for interaction of guanine with Zn2O2 cluster and the most preferred N1-site to form a stable G–Zn2O2 model.

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.

A novel ligand with –NH2 and –COOH-decorated Co/Fe-based oxide for an efficient overall water splitting: dual modulation roles of active sites and local electronic structure

2020 ◽  
Vol 10 (18) ◽  
pp. 6266-6273
Author(s):  
Yalan Zhang ◽  
Zebin Yu ◽  
Ronghua Jiang ◽  
Jung Huang ◽  
Yanping Hou ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Water Splitting ◽  
Energy Demand ◽  
Active Sites ◽  
Electrode Materials ◽  
Global Energy ◽  
Overall Water Splitting ◽  
Local Electronic Structure ◽  
Electrochemical Water Splitting

Excellent electrochemical water splitting with remarkable durability can provide a solution to satisfy the increasing global energy demand in which the electrode materials play an important role.

Electronic Structure

2020 ◽  
Author(s):  
Richard M. Martin
Keyword(s):  
Electronic Structure
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