Electronic structure of point defects in SiO2, NaCl and diamond: cluster model with features of molecular cluster and cyclic models

1992 ◽  
Vol 149 (1-2) ◽  
pp. 19-26 ◽  
Author(s):  
S.A. Titov
Keyword(s):  
Electronic Structure ◽  
Point Defects ◽  
Cluster Model ◽  
Molecular Cluster ◽  
Cyclic Models ◽  
Diamond Cluster

Electronic Structure of Mercury, Gold and Platinum Impurities in Silicon

1985 ◽  
Vol 46 ◽  
Author(s):  
Jose R. Leite ◽  
Jose L.A. Alves
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Valence Band ◽  
Electronic Structures ◽  
Cluster Model ◽  
Tetrahedral Site ◽  
Shallow Donor ◽  
Molecular Cluster ◽  
Vacancy Model ◽  
Isoelectronic Impurities

AbstractThe electronic structures of substitutional and tetrahedral-site interstitial Hg+, Auo and Pt− isoelectronic impurities in silicon have been analysed. The centers are theoretically described by the Watson-sphereterminated molecular cluster model within the framework of the multiplescattering Xa formalism. At the substitutional sites the centers are related to the “vacancy” model recently proposed to describe the properties of the elements at the end of the transition-metal series. At the interstitialsites the impurities introduce a hyperdeep s-like level close to the bottom of the valence band and, in agreement with experiments, do not show shallow donor activities. For all the analysed centers the d-states remain fully occupied below, or within, the valence band.

Molecular cluster model of the electronic structure of substitutional impurities in gallium arsenide

1989 ◽  
Vol 1 (6) ◽  
pp. 587-591 ◽  
Author(s):  
Maurizio Casarin ◽  
Andrea Vittadini ◽  
David Ajo ◽  
Gaetano Granozzi ◽  
Eugenio Tondello
Keyword(s):  
Gallium Arsenide ◽  
Electronic Structure ◽  
Cluster Model ◽  
Molecular Cluster ◽  
Substitutional Impurities

Point defects in covalent semiconductors: A molecular cluster model

2009 ◽  
Vol 16 (S13) ◽  
pp. 349-361
Author(s):  
A. Fazzio ◽  
M. J. Caldas ◽  
J. R. Leite
Keyword(s):  
Point Defects ◽  
Cluster Model ◽  
Molecular Cluster

Molecular-cluster model of the electronic structure of substitutional copper in zinc oxide

1993 ◽  
Vol 3 (1) ◽  
pp. 53 ◽  
Author(s):  
Renzo Bertoncello ◽  
Marco Bettinelli ◽  
Maurizio Casarin ◽  
Eugenio Tondello ◽  
Andrea Vittadini
Keyword(s):  
Zinc Oxide ◽  
Electronic Structure ◽  
Cluster Model ◽  
Molecular Cluster

Blue Phosphorene Nanosheets with Point Defects: Electronic Structure and Hydrogen Storage Capability

2021 ◽  
pp. 149363
Author(s):  
Daughty John ◽  
Bijoy Nharangatt ◽  
Srihari Madhav Kastaur ◽  
Raghu Chatanathodi
Keyword(s):  
Electronic Structure ◽  
Hydrogen Storage ◽  
Point Defects ◽  
Blue Phosphorene

Bubble Nucleation on Micro Line Heaters

2003 ◽  
Vol 125 (4) ◽  
pp. 687-692 ◽  
Author(s):  
Jung-Yeop Lee ◽  
Hong-Chul Park ◽  
Jung-Yeul Jung ◽  
Ho-Young Kwak
Keyword(s):  
Contact Angle ◽  
Free Surface ◽  
Cluster Model ◽  
Bubble Nucleation ◽  
Nucleation Temperature ◽  
Molecular Cluster ◽  
Resistance Characteristic ◽  
Nucleation Process ◽  
Superheat Limit ◽  
Current Resistance

Nucleation temperatures on micro line heaters were measured precisely by obtaining the I-R (current-resistance) characteristic curves of the heaters. The bubble nucleation temperature on the heater with 3 μm width is higher than the superheat limit, while the temperature on the heater with broader width of 5 μm is considerably less than the superheat limit. The nucleation temperatures were also estimated by using the molecular cluster model for bubble nucleation on the cavity free surface with effect of contact angle. The bubble nucleation process was observed by microscope/35 mm camera unit with a flash light of μs duration.

Ab Initio Study of Electronic Structure of RDX Molecular Crystal

1992 ◽  
Vol 296 ◽  
Author(s):  
Guang Gao ◽  
Ravindra Pandey ◽  
A. Barry Kunz
Keyword(s):  
Electronic Structure ◽  
Hot Spots ◽  
Molecular Crystal ◽  
Perfect Crystal ◽  
Local Region ◽  
Molecular Cluster ◽  
Ab Initio Study ◽  
Hartree Fock ◽  
Cyclotrimethylene Trinitramine ◽  
Defective Crystal

AbstractAn embedded molecular cluster model is used to study the electronic structure of cyclotrimethylene trinitramine(RDX) molecular crystal. In this model, a molecular cluster describing a local region of the crystal is treated in the Hartree-Fock approximation. The embedding lattice is represented by multipoles that are determined quantum-mechanically. Cluster-lattice orthogonality is achieved by transforming canonical orbitals to orbitals which are localized on individual molecular sites by means of a self-consistent localization potential. Results for the free molecule and the perfect crystal demonstrate the domination of three N-NO2 groups on intermolecular properties. For the defective crystal, results show a significant distortion in the electronic structure caused by local deformations in the lattice that may account for the formation of hot spots.

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