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Metallic Character of the Al(sub 2)O(sub 3)(0001)-(square root31 x square root31)R +(sub -) 9 degree surface reconstruction

Article Abstract:

Lack of evidence for the metallic nature of the (square root31 x square root31)R plus or minus 9 degree Al(sub 2)O(sub 3) surface reconstruction is found intriguing, despite being a widely studied surface. A string evidence for the appearance of metallic surface states in DFT study of the (1x1) to (square root31 x square root31)R +(sub -) 9 degree transition is found.

Author: Wagner, F., Dumesic, J., Stumpf, R., Scheffler, M., Gordon, Mark S., Jarvis, Emily A. A., Carter, Emily A.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
Density functionals, Surface chemistry, Properties, Structure, Density-functional theory, Metallic elements

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Adsorption of water on the Si(100) surface: an Ab initio and QM/MM cluster study

Article Abstract:

Adsorption of water on the Si(100) surface is studied using fully quantum mechanical (QM) calculations and the hybrid QM/MM SIMOMM (surface integrated molecular orbital molecular mechanics) method. When QM and SIMOMM calculations are compared, computationally efficient SIMOMM method gives reasonable result.

Author: Wagner, F., Dumesic, J., Stumpf, R., Scheffler, M., Jung, Yousung, Choi, Cheol Ho., Gordon, Mark S.
Publisher: American Chemical Society
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2001
All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Silicon, Quantum theory, Quantum mechanics, Chemistry, Physical and theoretical, Physical chemistry, Mechanical properties

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