User: Guest  Login
Document type:
Zeitschriftenaufsatz 
Author(s):
Picozzi, S.; Pecchia, A.; Gheorghe, M.; Di Carlo, A.; Lugli, P.; Delley, B.; Elstner, M. 
Title:
Organic/metal interfaces: an ab initio study of their structural and electronic properties 
Abstract:
By means of ab initio calculations, we present a theoretical study of Pd porphyrin deposited on an Al(1 1 1) metallic substrate, focusing on the interaction between molecules and metal surfaces and on the alignment of molecular levels at the interface. The changes induced on the relevant electronic properties by the use of a different parametrization (i.e. local density approximation vs generalized gradient approximation) of the exchange-and-correlation potential within the density functional th...    »
 
Keywords:
Ab initio quantum chemical methods and calculations; Aromatics; Palladium; Aluminum; Interface states; Surface electronic phenomena (work function, surface potential, surface states, etc.) 
Journal title:
Surface Science Volumes 566–568, Part 1, 20 September 2004, Pages 628–632 
Year:
2004 
Year / month:
2004-09 
Quarter:
3. Quartal 
Month:
Sep 
Pages contribution:
628 - 632 
Language:
en 
Publisher:
Elsevier B.V.