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- W2093599926 abstract "A new repeated-slab calculation method is developed to simulate the electronic structures of charged surfaces by arranging density-variable charge sheets in vacuum regions to realize a constant potential on the charge sheets and maintain the charge neutrality condition. The charge sheets are fabricated so as to screen an electric field from charged slabs; consequently, they act like a counter electrode composed of flat perfect conductor, modeling a tip of a scanning tunneling microscope or a reference electrode in an electrochemical cell. This method has the virtues of ease of implementation into existing repeated-slab programs and low computational costs. The availability of the method is demonstrated by applying it to a charged H 2 molecule, and charged Al(111) and Si(111) surfaces." @default.
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- W2093599926 date "2007-04-15" @default.
- W2093599926 modified "2023-10-16" @default.
- W2093599926 title "<i>Ab-initio</i> Calculation Method for Electronic Structures of Charged Surfaces Using Repeated Slab and Density-Variable Charge Sheets" @default.
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- W2093599926 doi "https://doi.org/10.1143/jpsj.76.044701" @default.
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