Reference : Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces

	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Physics
	To cite this reference:	http://hdl.handle.net/10993/24985

Title :	Steps or Terraces? Dynamics of Aromatic Hydrocarbons Adsorbed at Vicinal Metal Surfaces
Language :	-
Author, co-author :	Camarillo-Cisneros, Javier [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, Berlin, Germany, Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, Chihuahua, Mexico > > > ; Centro de Investigación en Materiales Avanzados, Miguel de Cervantes 120, C.P. 31109, Chihuahua, Mexico]
	Liu, Wei [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, Berlin, Germany, Nano Structural Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing, Jiangsu, China > > > ; Nano Structural Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, Jiangsu, China]
	Tkatchenko, Alexandre [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin, Germany]
Publication date :	2015
Journal title :	Physical Review Letters
Publisher :	American Physical Society
Volume :	115
Issue/season :	8
Peer reviewed :	Yes (verified by ORBilu)
Audience :	International
ISSN :	00319007
Keywords :	[en] Adsorption ; Aromatic compounds ; Calculations ; Desorption ; Hydrocarbons ; Molecules ; Naphthalene ; Temperature ; Van der Waals forces ; Adsorption strength ; Desorption study ; Finite temperatures ; First-principles calculation ; Low temperatures ; Pressure and temperature ; Surface process ; Van der Waals attraction ; Aromatic hydrocarbons
Abstract :	[en] The study of how molecules adsorb, diffuse, interact, and desorb from imperfect surfaces is essential for a complete understanding of elementary surface processes under relevant pressure and temperature conditions. Here we use first-principles calculations to study the adsorption of benzene and naphthalene on a vicinal Cu(443) surface with the aim to gain insight into the behavior of aromatic hydrocarbons on realistic surfaces at a finite temperature. Upon strong adsorption at step edges at a low temperature, the molecules then migrate from the step to the (111) terraces, where they can freely diffuse parallel to the step edge. This migration happens at temperatures well below the onset of desorption, suggesting a more complex dynamical picture than previously proposed from temperature-programed desorption studies. The increase of the adsorption strength observed in experiments for Cu(443) when compared to Cu(111) is explained by a stronger long-range van der Waals attraction between the hydrocarbons and the step edges of the Cu(443) surface. Our calculations highlight the need for time-resolved experimental studies to fully understand the dynamics of molecular layers on surfaces. © 2015 American Physical Society.
Funders :	DMR-1308613, NSF, National Science Foundation
Permalink :	http://hdl.handle.net/10993/24985
DOI :	10.1103/PhysRevLett.115.086101

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