Effect of Cluster Size on Chemical and Electronic Properties

1990 ◽  
pp. 172-187 ◽  
Author(s):  
D. M. Cox ◽  
A. Kaldor ◽  
P. Fayet ◽  
W. Eberhardt ◽  
R. Brickman ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Cluster Size

FIRST-PRINCIPLES STUDY OF STRUCTURES AND ELECTRONIC PROPERTIES FOR NITRIDE-DOPED ALUMINUM CLUSTERS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2380-2385 ◽  
Author(s):  
BAOLIN WANG ◽  
DALING SHI ◽  
XIAOSHUANG CHEN ◽  
GUANGHOU WANG ◽  
JIJUN ZHAO
Keyword(s):  
Genetic Algorithm ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Ground State ◽  
First Principles ◽  
Cluster Size ◽  
Aluminum Clusters ◽  
Structural And Electronic Properties ◽  
Ground State Structures ◽  
Homo Lumo

By using Gaussian98 package at BPW91 6-31g(d,p) level combined a genetic algorithm (GA) simulation, we have studied the lowest energy structural and electronic properties of the Al n N ( n =2-13) clusters. The ground-state structures, the charge transfers from Al to N site, HOMO-LUMO gap and the covalent, ionic and metallic nature with cluster size and atomic structure are investigated. Al 7 N , Al 9 N and Al 12 N cluster is found particularly stable among the Al n N clusters.

ChemInform Abstract: Effect of Cluster Size on Chemical and Electronic Properties

ChemInform ◽  
2010 ◽  
Vol 22 (17) ◽  
pp. no-no
Author(s):  
D. M. COX ◽  
A. KALDOR ◽  
P. FAYET ◽  
W. EBERHARDT ◽  
R. BRICKMAN ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Cluster Size

ChemInform Abstract: Effect of Cluster Size on Chemical and Electronic Properties

ChemInform ◽  
2010 ◽  
Vol 22 (37) ◽  
pp. no-no
Author(s):  
D. M. COX ◽  
A. KALDOR ◽  
P. FAYET ◽  
W. EBERHARDT ◽  
R. BRICKMAN ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Cluster Size

A Molecular Full-Potential LMTO Calculation for Copper Clusters

1997 ◽  
Vol 11 (05) ◽  
pp. 161-169 ◽  
Author(s):  
Radhika Prosad Datta ◽  
Amitava Banerjea ◽  
Abhijit Mookerjee ◽  
A. K. Bhattacharyya
Keyword(s):  
Simulated Annealing ◽  
Binding Energy ◽  
Electronic Properties ◽  
Density Of States ◽  
Cluster Size ◽  
Binding Energies ◽  
Full Potential ◽  
Copper Clusters ◽  
Total Energies ◽  
Homo Lumo

We study the electronic properties of small (10–20 atoms) copper clusters using the newly-developed molecular full-potential linearized muffin-tin orbital two-centre-fit (TCF) method of Methfessel and van Schilfgaarde. The geometric structures of the clusters had earlier been determined by us through simulated annealing using the Equivalent Crystal Theory to compute total energies. We report the variation of the binding energy, as obtained from the TCF calculations, with cluster size and compare these to the binding energies determined, for the same structures, from the ECT. We also show the variation of the HOMO-LUMO gap with cluster size, and the pseudo-density of states for select cluster sizes.

Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters

2005 ◽  
Vol 494 ◽  
pp. 79-82 ◽  
Author(s):  
V. Koteski ◽  
Bozidar Cekić ◽  
N. Novaković ◽  
J. Belošević-Čavor
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
First Principles ◽  
Cluster Size ◽  
Density Functional ◽  
Theoretical Data ◽  
Binding Energies ◽  
Functional Theory ◽  
Average Bond

The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mon (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.

DENSITY FUNCTIONAL CALCULATIONS ON SPECTRUM AND ELECTRONIC PROPERTIES OF WNCO(N = 1 ~ 6) CLUSTERS

2013 ◽  
Vol 27 (18) ◽  
pp. 1350069
Author(s):  
XIURONG ZHANG ◽  
YANGYANG WANG ◽  
FUXING ZHANG ◽  
AIHUA YUAN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Cluster Size ◽  
Density Functional ◽  
Vibration Modes ◽  
Functional Theory ◽  
Infrared Intensity ◽  
The Mean ◽  
Ir And Raman ◽  
Dipole Polarizabilities

The spectrum and electronic properties of W n CO (n = 1~6) clusters have been studied by using density functional theory (DFT) at the B3LYP/LANL2DZ level. It is found that the vibrational frequencies of the strongest infrared intensity are in a range of 1674.3–1846.4 cm-1. For each cluster, the vibration modes at the strongest peak are both IR and Raman active, and be assigned to CO stretching modes. The polarizability analyses indicate that the mean dipole polarizabilities increase monotonically with the increase of cluster size, except W 6 CO cluster. In addition, the ionization energies and electronegativities analyses manifest that the W 2 CO cluster has well attracted electronic ability; W 6 CO cluster is the easiest to lose electrons in all W n CO clusters.

Production and STEM examination of controlled-size silver clusters

1983 ◽  
Vol 41 ◽  
pp. 338-339
Author(s):  
M. A. Listvan ◽  
R. P. Andres
Keyword(s):  
Cluster Size ◽  
Metal Clusters ◽  
Experimental Parameter ◽  
Carbon Films ◽  
Metal Species ◽  
Silver Clusters ◽  
Free Jet ◽  
Size Dependent ◽  
Cluster Properties ◽  
Controllable Size

Knowledge of the function and structure of small metal clusters is one goal of research in catalysis. One important experimental parameter is cluster size. Ideally, one would like to produce metal clusters of regulated size in order to characterize size-dependent cluster properties.A source has been developed which is capable of producing microscopic metal clusters of controllable size (in the range 5-500 atoms) This source, the Multiple Expansion Cluster Source, with a Free Jet Deceleration Filter (MECS/FJDF) operates as follows. The bulk metal is heated in an oven to give controlled concentrations of monomer and dimer which were expanded sonically. These metal species were quenched and condensed in He and filtered to produce areosol particles of a controlled size as verified by mass spectrometer measurements. The clusters were caught on pre-mounted, clean carbon films. The grids were then transferred in air for microscopic examination. MECS/FJDF was used to produce two different sizes of silver clusters for this study: nominally Ag6 and Ag50.

Structural properties of GaAs/InGaAs/GaAs (001) and InGaAs/GaAs (001) heterostructures and correlation with electronic properties

1990 ◽  
Vol 48 (4) ◽  
pp. 602-603
Author(s):  
J.M. Bonar ◽  
R. Hull ◽  
R. Malik ◽  
R. Ryan ◽  
J.F. Walker
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Gaas Substrate ◽  
Critical Thickness ◽  
Lattice Mismatch ◽  
Band Offset ◽  
Misfit Dislocations ◽  
Gaas Substrates ◽  
Gaas Structure ◽  
Low X

In this study we have examined a series of strained heteropeitaxial GaAs/InGaAs/GaAs and InGaAs/GaAs structures, both on (001) GaAs substrates. These heterostructures are potentially very interesting from a device standpoint because of improved band gap properties (InAs has a much smaller band gap than GaAs so there is a large band offset at the InGaAs/GaAs interface), and because of the much higher mobility of InAs. However, there is a 7.2% lattice mismatch between InAs and GaAs, so an InxGa1-xAs layer in a GaAs structure with even relatively low x will have a large amount of strain, and misfit dislocations are expected to form above some critical thickness. We attempt here to correlate the effect of misfit dislocations on the electronic properties of this material.The samples we examined consisted of 200Å InxGa1-xAs layered in a hetero-junction bipolar transistor (HBT) structure (InxGa1-xAs on top of a (001) GaAs buffer, followed by more GaAs, then a layer of AlGaAs and a GaAs cap), and a series consisting of a 200Å layer of InxGa1-xAs on a (001) GaAs substrate.

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