scholarly journals Atomic and electronic structure of trilayer graphene/SiC(0001): Evidence of Strong Dependence on Stacking Sequence and charge transfer

2016 ◽  
Vol 6 (1) ◽  
Author(s):  
Debora Pierucci ◽  
Thomas Brumme ◽  
Jean-Christophe Girard ◽  
Matteo Calandra ◽  
Mathieu G. Silly ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Charge Transfer ◽  
Strong Dependence ◽  
Stacking Sequence ◽  
Trilayer Graphene ◽  
Atomic And Electronic Structure

Atomic and Electronic Structure of the Corundum (0001) Surface

1996 ◽  
Vol 453 ◽  
Author(s):  
V. E. Puchin ◽  
E. A. Kotomin ◽  
A. L. Shluger
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Basal Plane ◽  
Strong Dependence ◽  
Photoelectron Spectra ◽  
Slab Model ◽  
Hartree Fock ◽  
Electron Spectra ◽  
Densities Of States ◽  
Atomic And Electronic Structure

AbstractThe electronic structure and geometry of the Al terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 Å, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS Hel) and metastable impact electron spectra (MIES) is given. Calculated projected densities of states exhibit a strong dependence on the relaxation of surface atoms.

scholarly journals Exploring the Franck-Condon region of a photoexcited charge transfer complex in solution to interpret femtosecond stimulated Raman spectroscopy: excited state electronic structure methods to unveil non-radiative pathways

2021 ◽  
Author(s):  
Federico Coppola ◽  
Paola Cimino ◽  
Umberto Raucci ◽  
Maria Gabriella Chiariello ◽  
Alessio Petrone ◽  
...  
Keyword(s):  
Raman Spectroscopy ◽  
Electronic Structure ◽  
Excited State ◽  
Charge Transfer ◽  
Charge Transfer Complex ◽  
Main Role ◽  
Photoinduced Charge Transfer ◽  
Electronic Structure Methods ◽  
Franck Condon ◽  
Photoinduced Charge

We present electronic structure methods to unveil non-radiative pathways of photoinduced charge transfer (CT) reactions that play a main role in photophysics and light harvesting technologies. A prototypical π-stacked molecular...

Room temperature observation of the correlation between atomic and electronic structure of graphene on Cu(110)

RSC Advances ◽  
2016 ◽  
Vol 6 (100) ◽  
pp. 98001-98009 ◽  
Author(s):  
Thais Chagas ◽  
Thiago H. R. Cunha ◽  
Matheus J. S. Matos ◽  
Diogo D. dos Reis ◽  
Karolline A. S. Araujo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Chemical Vapor Deposition ◽  
Scanning Tunneling Microscopy ◽  
Vapor Deposition ◽  
Room Temperature ◽  
Chemical Vapor ◽  
Scanning Tunneling ◽  
Tunneling Microscopy ◽  
Temperature Observation ◽  
Atomic And Electronic Structure

We have used atomically-resolved scanning tunneling microscopy and spectroscopy to study the interplay between the atomic and electronic structure of graphene formed on copper via chemical vapor deposition.

Molecular Dynamics Study Of Si/Si3N4 Interface

1996 ◽  
Vol 446 ◽  
Author(s):  
Martina E. Bachlechner ◽  
Ingvar Ebbsjö ◽  
Rajiv K. Kalia ◽  
Priya Vashishta
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Charge Transfer ◽  
Md Simulations ◽  
Electronic Structure Calculations ◽  
Interface Structure ◽  
Bond Bending ◽  
Three Body ◽  
Structure Calculations ◽  
Weber Potential

AbstractStructural correlations at the Si(111)/Si3N4(0001) interface are studied using the molecular dynamics (MD) method. In the bulk, Si is described by the Stillinger-Weber potential and Si3N4 by an interaction potential which contains two-body (steric, Coulomb, electronic polarizabilities) and three-body (bond bending and stretching) terms. At the interface, the charge transfer from silicon to nitrogen is taken from LCAO electronic structure calculations. Using these Si, Si3N4 and interface interactions in MD simulations, the interface structure (atomic positions, bond lengths, and bond angles) is determined. Results for fracture in silicon are also presented.

Atomic and electronic structure of amorphous Al–Zr alloy films

2011 ◽  
Vol 23 (26) ◽  
pp. 265503 ◽  
Author(s):  
J Vegelius ◽  
I L Soroka ◽  
P T Korelis ◽  
B Hjörvarsson ◽  
S M Butorin
Keyword(s):  
Electronic Structure ◽  
Alloy Films ◽  
Atomic And Electronic Structure ◽  
Zr Alloy
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