Cluster models for the photoabsorption of divalent defects in silicate glasses: Basis set and cluster size dependence

Abstract Nitrogen (14N) and deuterium (2H) nuclear quadrupolar coupling constants, ϰ(14N) and ϰ(2H), have been calculated for liquid ammonia at 197 K, 232 K, and 271 K, using a combination of molecular dynamics simulations and ab initio molecular orbital calculations. The basis set and cluster size dependence of the calculated results has been examined. The calculated value of ϰ(14N) for liquid ammonia at 197 K, -3.45 MHz, is found to be close to the accepted solid-state value. At 232 K and 271 K, the magnitudes of the calculated values are about 5 - 10% greater: -3.56 MHz and -3.67 MHz, respectively, but still well below the accepted gas-phase value, -4.09 MHz. The calculated values of ϰ (2H) for liquid ammonia are by about 20% smaller than the corresponding values calculated for the gas-phase monomer. On the basis of the calculations presented here and those of previous workers it is clear that the accepted experimental value of ϰ(2H) for solid ammonia-d3 is too small.

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Cluster size dependence of surface morphology after gas cluster ion bombardments

Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms ◽

10.1016/j.nimb.2008.03.039 ◽

2008 ◽

Vol 266 (10) ◽

pp. 2529-2532 ◽

Cited By ~ 2

Author(s):

Noriaki Toyoda ◽

Isao Yamada

Keyword(s):

Surface Morphology ◽

Cluster Size ◽

Size Dependence ◽

Cluster Ion

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Embedded cluster models for electronic states of silicate glasses

Advances in Quantum Chemistry ◽

10.1016/s0065-3276(00)37019-8 ◽

2000 ◽

pp. 271-290 ◽

Cited By ~ 1

Author(s):

Y. Kowada ◽

D.E. Ellis

Keyword(s):

Electronic States ◽

Silicate Glasses ◽

Cluster Models

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Infrared spectroscopic studies on the cluster size dependence of charge carrier structure in nitrous oxide cluster anions

The Journal of Chemical Physics ◽

10.1063/1.4943189 ◽

2016 ◽

Vol 144 (10) ◽

pp. 104302 ◽

Cited By ~ 5

Author(s):

Michael C. Thompson ◽

J. Mathias Weber

Keyword(s):

Nitrous Oxide ◽

Charge Carrier ◽

Cluster Size ◽

Size Dependence ◽

Spectroscopic Studies ◽

Cluster Anions ◽

Oxide Cluster ◽

Infrared Spectroscopic

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Cluster size dependence of high-order harmonic generation

New Journal of Physics ◽

10.1088/1367-2630/aa8029 ◽

2017 ◽

Vol 19 (8) ◽

pp. 083017 ◽

Cited By ~ 5

Author(s):

Y Tao ◽

R Hagmeijer ◽

H M J Bastiaens ◽

S J Goh ◽

P J M van der Slot ◽

...

Keyword(s):

Harmonic Generation ◽

Cluster Size ◽

Size Dependence ◽

High Order ◽

High Order Harmonic Generation ◽

High Order Harmonic

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Cluster-size dependence of ranges of 100eV/atom Aun clusters

Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms ◽

10.1016/j.nimb.2004.10.023 ◽

2005 ◽

Vol 228 (1-4) ◽

pp. 57-63 ◽

Cited By ~ 38

Author(s):

Christian Anders ◽

Herbert M. Urbassek

Keyword(s):

Cluster Size ◽

Size Dependence

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Density Functional Study of Electronic and Structural Properties of Gold-Cadmium Selenide/Telluride Nanoclusters

Advances in Materials Science and Engineering ◽

10.1155/2015/847693 ◽

2015 ◽

Vol 2015 ◽

pp. 1-9

Author(s):

Shimeles T. Bulbula ◽

Hagos W. Zeweldi

Keyword(s):

Cadmium Selenide ◽

Structural Properties ◽

Cluster Size ◽

Density Functional ◽

Minimum Energy ◽

Building Blocks ◽

Basis Set ◽

Functional Study ◽

Energy Structure ◽

Electronic And Structural Properties

Semiconductor nanowires are one class of building blocks that show promise for application in nanoscale electronics. Metal-semiconductor nanowire helps to improve the electrical properties or create unique ones. Electronic and structural properties of cadmium selenide/telluride connected to gold electrode clusters have been the focus of this research due to their importance in constructing fast microelectric devices. The simulations were carried out by using VASP (ViennaAb-InitioSimulation Package) which utilizes the method of density functional theory (DFT) and plane wave basis set. Optimization was performed to obtain the minimum energy structure. In this research paper the result shows that the HOMO-LUMO gaps for the minimum energy cadmium selenide/telluride connected to gold electrodes decrease as cluster size increases, whereas the binding energy shows a reverse relationship with the cluster size. However, a few clusters show special properties like AuCd2Se3and AuCd2Te3clusters.

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