V. Sezemanui – 100

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CO Adsorption on the V (100) Surface: A Density Functional Study

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co adsorption on the v (100) surface: a density functional study

adsorption of co molecule on the vanadium surface has been studied by using of the dft method with lanl2dz,6-31g* and 6-31g** basis sets by gga approximation of theory. using periodic first principles simulations we investigate the interaction of oxygen molecule with regular v (100) surface. the limitation of this approach is the use of thin metallic slabs with a limited range for their coverag...

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ژورنال

عنوان ژورنال: Problemos

سال: 2014

ISSN: 2424-6158,1392-1126

DOI: 10.15388/problemos.1985.33.6524