Hexakis(acetato)oxotetrazinc, a well-tailored molecular model of zinc oxide. An experimental and theoretical investigation of the electronic structure of Zn4O(acetate)6 and ZnO by means of UV and x-ray photoelectron spectroscopies and first principle local density molecular cluster calculations

1992 ◽  
Vol 31 (9) ◽  
pp. 1558-1565 ◽  
Author(s):  
Renzo Bertoncello ◽  
Marco Bettinelli ◽  
Maurizio Casarin ◽  
Antonino Gulino ◽  
Eugenio Tondello ◽  
...  
Keyword(s):  
Zinc Oxide ◽  
Electronic Structure ◽  
Theoretical Investigation ◽  
Local Density ◽  
Molecular Model ◽  
Molecular Cluster ◽  
First Principle ◽  
X Ray ◽  
Cluster Calculations

Electronic Structure of Doped Buckminsterfullerene

1992 ◽  
Vol 270 ◽  
Author(s):  
Arne RosÉn ◽  
Daniel Östling
Keyword(s):  
Electronic Structure ◽  
Local Density Approximation ◽  
Local Density ◽  
Molecular Cluster ◽  
Density Approximation ◽  
Doped Semiconductors ◽  
Cluster Calculations ◽  
Donor And Acceptor ◽  
Homo And Lumo ◽  
Occupied Level

ABSTRACTMolecular cluster calculations within the local density approximation have been performed in a study of the electronic structure of the C60 molecule - “Buckminsterfullerene” doped with K, B and N. Calculations for the KC60 molecule, with the K atom located at the centre of the cage as well as at different positions inside or outside the cage, show how the valence 4s electron is transferred to the LUMO state of the bare C60 molecule. Doping with a B or N atom located at the centre of the cage creates a molecule with a partly occupied level of 2p character in the HOMO and LUMO gap, similar to donor and acceptor levels in the band gap of traditionally doped semiconductors. Doping by substitution of one or two of the carbon atoms in the cage with X = B or N, as modelled with the C59 X1 or C58X2 clusters, gives a different structure with a splitting of the HOMO and LUMO levels in the pure C60 molecule and with the creation of acceptor and donor levels with the substitution of B and N, respectively.

Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study

2013 ◽  
Author(s):  
Chunhai Lu ◽  
Wenkai Chen ◽  
Min Chen ◽  
Shijun Ni ◽  
Chengjiang Zhang
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Zirconium Alloy ◽  
Local Density ◽  
Partial Density ◽  
Total Density ◽  
First Principle ◽  
Density Of State ◽  
Virtual Crystal Approximation ◽  
Anisotropic Mechanical Properties

The local-density approximation (LDA) coupled with the virtual crystal approximation (VCA) method electronic structure is applied to evaluate elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio mechanic properties of metal zirconium, Zircaloy-2 and Zircaloy-4. The results show that there is no obvious difference in band structure and total density of state (DOS) between metal zirconium and zirconium alloy. However, p and d electron partial density of state (PDOS) presents the slight difference between metal zirconium and zirconium alloy. Zircaloy-2 and Zircaloy-4 present better elastic mechanical properties than metal zirconium. The metal zirconium and zirconium alloy show the anisotropic mechanical properties.

Electronic structure of a-Si3N4 : AB initio cluster calculations and soft X-ray emission spectroscopy study

1989 ◽  
Vol 114 ◽  
pp. 495-497 ◽  
Author(s):  
E.P. Domashevskaya ◽  
Yu.K. Timoshenko ◽  
V.A. Terekhov ◽  
E.N. Desyatirikova ◽  
E.Yu. Bulycheva ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Emission Spectroscopy ◽  
Spectroscopy Study ◽  
X Ray ◽  
Cluster Calculations

Stability of the Pd-Co-Ni-Cu-P Metallic Glasses

2007 ◽  
Vol 1048 ◽  
Author(s):  
Daisuke Fukamaki ◽  
Tsunehiro Takeuchi ◽  
Masashi Hasegawa ◽  
Kazuo Soda ◽  
Hirokazu Sato ◽  
...  
Keyword(s):  
Activation Energy ◽  
Thermal Analysis ◽  
Free Energy ◽  
Electronic Structure ◽  
Metallic Glass ◽  
Internal Energy ◽  
Metallic Glasses ◽  
Photoemission Spectroscopy ◽  
First Principle ◽  
Cluster Calculations

AbstractStability of Pd-Co-Ni-Cu-P metallic glass was investigated in terms of free energy using first principle cluster calculations, thermal analysis, and photoemission spectroscopy measurements. We found that the internal energy of the Pd-based metallic glasses is dominated by the electronic structure near the Fermi level. The analyses on the electronic structure and local atomic arrangements indicate that the substitution of cobalt or a hypothetical atom Co0.5Cu0.5 for nickel in the Pd40Ni40P20 metallic glass decreases the free energy of the Pd-Ni-P metallic glass by increasing entropy without altering significantly internal energy. On the basis of the idea mentioned above, we prepared Pd28Co24Ni24P24, Pd25Co25Ni25P25 and Pd40Co40/3Ni40/3Cu40/3P20 metallic glasses. These metallic glasses certainly showed the nearly highest TX, which directly reflect the activation energy against crystallization, among the Pd-based metallic glasses ever reported.

Theoretical Investigation of the Electronic Structure of Ferroelectric SbSBr Molecular Cluster

2006 ◽  
Vol 330 (1) ◽  
pp. 25-35 ◽  
Author(s):  
A. Audzijonis ◽  
L. Žigas ◽  
R. Žaltauskas ◽  
J. Narušis ◽  
A. Pauliukas ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Theoretical Investigation ◽  
Molecular Cluster
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