Theoretical study of ultraviolet photoelectron spectra of carbonyl systems: CO,Cr(CO)6, and CO/Cu(100)

1997 ◽  
Vol 56 (12) ◽  
pp. 7716-7725 ◽  
Author(s):  
José Luis Pascual ◽  
Lars G. M. Pettersson ◽  
Hans Ågren
Keyword(s):  
Theoretical Study ◽  
Photoelectron Spectra

An experimental and theoretical study of the valence shell photoelectron spectra of 2-bromothiophene and 3-bromothiophene

2001 ◽  
Vol 271 (3) ◽  
pp. 337-356 ◽  
Author(s):  
A.W. Potts ◽  
A.B. Trofimov ◽  
J. Schirmer ◽  
D.M.P. Holland ◽  
L. Karlsson
Keyword(s):  
Theoretical Study ◽  
Photoelectron Spectra ◽  
Valence Shell

Bonding of Guest Molecules in the Tubes of Nanoporous Cetineite Crystals

2000 ◽  
Vol 658 ◽  
Author(s):  
E.E. Krasovskii ◽  
O. Tiedje ◽  
S. Brodersen ◽  
W. Schattke ◽  
F. Starrost ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Optical Excitation ◽  
Electronic Structure Calculations ◽  
Photoelectron Spectra ◽  
Tubular Structures ◽  
Guest Molecules ◽  
Augmented Plane Wave ◽  
Self Consistent ◽  
Excitation Processes ◽  
Structure Calculations

ABSTRACTA theoretical study of the optical excitation processes in cetineites is presented. This new exciting class of crystals with tubular structures displays photoconductivity, which strongly depends on the presence of guest molecules within the tubes. Based on self-consistent electronic structure calculations we present calculated dielectric function and photoelectron spectra of the (Na;Se) cetineite with the tube fllled with different guest molecules. Calculations are performed with the extended linear augmented plane wave kp method. The configuration and the arrangement of the filling molecules is derived from available crystallographic data and from heuristic arguments on chemical binding.

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