The role of surface elasticity in giant corrugations observed by scanning tunneling microscopes

Due to the importance of scanning tunneling microscopy for atomic scale research the anomalously high corrugation values on close packed metal surfaces have been the subject of debate and extensive theoretical work in the past two decades. To date it remained unclear, how surface properties and electronic structures are related to forces and interactions. Here we show that elasticity, in particular the high elasticity of aluminum surfaces, enhances corrugation by up to one order of magnitude. The parameterfree simulations yield correct results for all close packed metal surfaces and emphasize the importance of atomic relaxations for chemisorption processes. � 2004 Elsevier B.V. All rights reserved. It is an astonishing fact that every second paper on surface chemistry or physics today is based on scanning tunneling microscopy (STM) experiments. The versatility of STM mostly derives from its ability to probe into most of the surface properties at the atomic scale. It has been shown conclusively, that it cannot only resolve atomic positions, but also their chemical nature [1], their chemical environment [2], magnetization [3], and even two dimensional surface states [4]. By contrast, STM theory has long been focused on electronic surface properties alone [5]. The method, even though it is generally reliable, involves as free parameter the distance between the two surfaces, which can be used to adjust simulated density contours to constant current linescans. In the estimates the actual distance between the atomic cores of surface and tip atoms varies widely from less than 300 to more than 1000 pm [6,7]. This distance range covers more than seven orders of magnitude in the tunnel

[1]  W. Sacks Tip orbitals and the atomic corrugation of metal surfaces in scanning tunneling microscopy , 2000 .

[2]  P. Varga,et al.  Chemical discrimination on atomic level by STM , 1999 .

[3]  Clarke,et al.  Quantitative scanning tunneling microscopy at atomic resolution: Influence of forces and tip configuration. , 1996, Physical review letters.

[4]  M. Tsukada,et al.  First-principles theory of scanning tunneling microscopy , 1991 .

[5]  E. Lundgren,et al.  Adsorption sites and ligand effect for CO on an alloy surface: a direct view. , 2001, Physical review letters.

[6]  Wilson,et al.  Observation of atomic corrugation on Au(111) by scanning tunneling microscopy. , 1987, Physical review letters.

[7]  Brune,et al.  Atomic-resolution imaging of close-packed metal surfaces by scanning tunneling microscopy. , 1989, Physical review letters.

[8]  Scheffler,et al.  Green-function theory of scanning tunneling microscopy: Tunnel current and current density for clean metal surfaces. , 1993, Physical review. B, Condensed matter.

[9]  García,et al.  Interatomic forces in scanning tunneling microscopy: Giant corrugations of the graphite surface. , 1986, Physical review letters.

[10]  J. Gimzewski,et al.  Transition from the tunneling regime to point contact studied using scanning tunneling microscopy. , 1987, Physical review. B, Condensed matter.

[11]  S. Heinze,et al.  Magnetization-direction-dependent local electronic structure probed by scanning tunneling spectroscopy. , 2002, Physical review letters.

[12]  J. Nørskov,et al.  One-dimensional metallic edge states in MoS2. , 2001, Physical review letters.

[13]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[14]  Jacobsen,et al.  Electronic structure, total energies, and STM images of clean and oxygen-covered Al(111). , 1995, Physical review. B, Condensed matter.

[15]  Jochen Mannhart,et al.  Revealing the hidden atom in graphite by low-temperature atomic force microscopy , 2003, Proceedings of the National Academy of Sciences of the United States of America.

[16]  Adam S. Foster,et al.  Theories of scanning probe microscopes at the atomic scale , 2003 .

[17]  Chen,et al.  Origin of atomic resolution on metal surfaces in scanning tunneling microscopy. , 1990, Physical review letters.

[18]  Ertl,et al.  Scanning tunneling microscopy observations on the reconstructed Au(111) surface: Atomic structure, long-range superstructure, rotational domains, and surface defects. , 1990, Physical review. B, Condensed matter.

[19]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[20]  G. Cross,et al.  Metallic adhesion and tunnelling at the atomic scale , 2000 .

[21]  C. J. Chen,et al.  Introduction to Scanning Tunneling Microscopy , 1993 .

[22]  Jackson,et al.  Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. , 1992, Physical review. B, Condensed matter.

[23]  Theory of the scanning tunneling microscope , 1985 .

[24]  Andrew G. Glen,et al.  APPL , 2001 .

[25]  A. Fisher,et al.  Signature of a chemical bond in the conductance between two metal surfaces. , 2003, Physical review letters.

[26]  G. Kresse,et al.  Ab initio molecular dynamics for liquid metals. , 1993 .

[27]  P. Jelínek,et al.  First-principles simulations of STM images: From tunneling to the contact regime , 2004 .

[28]  Berndt,et al.  Dimensionality effects in the lifetime of surface states , 2000, Science.