Density-Functional Study of Adsorption of Isocyanides on a Gold (111) Surface
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چکیده
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Plane-wave Pseuclopotential Density Functional Theory periodic Slab Calculations of NO Adsorption on Co(111) Surface
Plane-wave pseudopotential Density Functional Theory (OFT) periodic slab calculations were performed usingthe giteralized gradient approximation (GHA) to investigate the adsorption of nitric oxide(NO) on the (I II)surface of Cu. Copper rface was stimulated using th P 'odic Slab Method consisting of Five atomic Layers.Four different adsorption saes (Atop. Bridge, RCP Hollow, and FCC Hollow) were...
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ژورنال
عنوان ژورنال: The Journal of Physical Chemistry C
سال: 2008
ISSN: 1932-7447,1932-7455
DOI: 10.1021/jp0745541