NIST Standard Reference Database 42

NIST Surface Structure Database: Version 5.0

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Multiple copy discounts are available. Contact joan.sauerwein@nist.gov for information regarding distribution licensing.

Effectively immediately, there will be a minimum $30.00 shipping charge for all international shipments of databases via UPS International. Customer will be responsible for their own duties, tax, and VAT. Contact 301 975 2200 or data@nist.gov if you have questions.

Version 5.0 Improvements: 32-bit Win 95/98/NT/2000/XP software; faster searches, more analysis options, more printing options, more than 1379 structures through 2002.

The powerful graphics of SSD allow detailed assessment of atomic scale structures of surfaces.

The Surface Structure Database (SSD) is the only complete critical compilation of reliable crystallographic information now available on surfaces and interfaces. SSD brings instant access to detailed text and graphical displays of over 1250 experimentally-determined atomic-scale structural analyses. Using the powerful, yet easy-to-use capabilities of SSD, scientists in physics, chemistry, and materials science can quickly and easily find the answer to such questions as:

• what adatom structures on compound semiconductors have been solved?
• what are the coordinates of the atoms at the CoSi2/Si interface?
• how many studies on Ag surfaces have appeared since 1980?
• do C-C bond lengths vary in adsorbed hydrocarbons?
• how do different surfaces of Si reconstruct?
• has the Al/GaAs (110) system been studied with LEED?

Searching for needed information has been made as painless as possible and context-sensitive on-line help is available at all times. Searches involve simply filling in the blanks with each criterion of interest and clicking the mouse - no arcane and repetitive search procedures! If you are not sure of the spelling or would like some suggestions, simply double-click the mouse to see a list of possibilities for that criterion. You can search for specific items (e.g. Si substrate, (111) crystal face, Al adsorbate), or for classes of materials or structures (e.g. metallic substrates, molecular adsorbates, reconstructions). The database provides a wealth of information for each structure using 5 data screens:

Summary - full reference and brief summary of the surface structure

Experiment/Theory - details of sample preparation, experimental technique, dataset and theoretical analysis

Surface 2D Unit Cell - complete description of the bulk and surface unit cell(s)

3D Coordinates - scrollable list of coordinates, with error bars, for surface or interface atoms

Bond distances and angles - scrollable list of important bond lengths and angles

Any or all of this information can be printed out in a convenient form. However, SSD is more than a critical compilation of data. This database contains 3D color graphics that allow you to visually inspect all surface structures including:

• rotation, magnification and choice of perspective
• display of atoms as circles, disks, shaded spheres, etc.
• color or gray-scale publication-quality PostScript output
• full-color or red/blue stereo modes
• storage and comparison of related structures
• choice of colors for atoms, bonds and background

The visualization capabilities of SSD extend beyond display to interactive analysis of structural relationships - interatomic distances, bond angles, number and distance of neighbors and much more.

Up to three different structures can be viewed and analyzed at the same time, facilitating structure comparisons.

The NIST Surface Structure Database has been written by Philip Watson of Oregon State University, Michel Van Hove of the Lawrence Berkeley National Laboratory, and Klaus Hermann of the Fritz-Haber-Institut der MPG, Berlin, Germany.

A free Windows95™ based software package (SSDIN) is available to authors who want to submit their most recent surface structures for inclusion in the Surface Structure Database, Version 5.0, please email the scientific contacts for this database.

System Requirements: Microsoft® Windows®NT/2000;XP Pentium processor; at least 32MB of memory; VGA/SVGA graphics with at least 256 colors (800x600 pixels resolution preferred as default);11 MB of free hard disk space (15 MB for installation); printer (optional; required for print output of listings, PostScript type for printing graphics).

If you are having problems with the Online Purchase or Fax/Mail Order Link.

Price: $200.00

Upgrade: $100.00

Special multiple copy pricing available. Call for details.

Effectively immediately, there will be a minimum $30.00 shipping charge for all international shipments of databases via UPS International. Customer will be responsible for their own duties, tax, and VAT. Contact 301 975 2200 or data@nist.gov if you have questions.

Please click here to view the PDF version of Users' Guide.

Further information, please contact:

The scientific contacts for this database are:

Philip R. Watson
Department of Chemistry
Oregon State University Corvallis, OR 97331-4003 (541) 737-6740 e-mail: philip.watson@oregonstate.edu

Prof. M.A. Van Hove
Department of Physics and Materials Science City University of Hong Kong
83 Tat Chee Avenue Kowloon, Hong Kong Email: vanhove@cityu.edu.hk

Klaus Hermann Abteilung Theorie Fritz-Haber-Institut der MPG Faradayweg 4-6 D-14195 Berlin Germany ccmail: hermann@FHI-Berlin.MPG.DE

Keywords: Adsorption; atomic coordinates; catalysts; chemical structure; crystal structure; crystallography; surface; surface analyses; surface chemistry; surface structure.