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.

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.

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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