Journal Article

FZJ-2016-05026

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Adsorption geometry and interface states: Relaxed and compressed phases of NTCDA/Ag(111)

Jakob, P. (Corresponding author) ; Zaitsev, N. L. ; Namgalies, A. ; Tonner, R. ; Nechaev, I. A. ; Tautz, F. S.FZJ* ; Höfer, U. ; Sánchez-Portal, D.

2016
Inst. Woodbury, NY

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Please use a persistent id in citations: http://hdl.handle.net/2128/12449  doi:10.1103/PhysRevB.94.125436

Abstract: The theoretical modeling of metal-organic interfaces represents a formidable challenge, especially considering the delicate balance of various interaction mechanisms and the large size of the involved molecular species. In the present study, the energies of interface states, which are known to display a high sensitivity to the adsorption geometry and electronic structure of the deposited molecular species, have been used to test the suitability and reliability of current theoretical approaches. Two well-ordered overlayer structures (relaxed and compressed monolayers) of 1,4,5,8-naphthalene-tetracarboxylic acid dianhydride (NTCDA) on Ag(111) have been investigated using two-photon photoemission to derive precise interface-state energies for these closely related systems. The experimental values are reproduced by our density-functional theory (DFT) calculations with two approaches to treat dispersion interactions (semi-empirical correction DFT-D3 and parametrized functional optB88) and basis set approaches (localized numerical atomic orbitals, plane waves) with remarkable accuracy. Our results underline the trustworthiness and some of the limitations of current DFT-based methods regarding the description of geometric and electronic properties of metal-organic interfaces.

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Contributing Institute(s):

1. Funktionale Nanostrukturen an Oberflächen (PGI-3)

Research Program(s):

1. 142 - Controlling Spin-Based Phenomena (POF3-142) (POF3-142)

Appears in the scientific report 2016

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; IF < 5 ; JCR ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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