Failure of DFT-based computations for a stepped-substrate-supported correlated Co wire
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چکیده
منابع مشابه
The failure of DFT computations for a stepped - substrate - supported monatomic highly - correlated wire system 1 NADER ZAKI , RICHARD
Submitted for the MAR13 Meeting of The American Physical Society The failure of DFT computations for a stepped-substratesupported monatomic highly-correlated wire system1 NADER ZAKI, RICHARD M. OSGOOD, ANDREW J. MILLIS, CHRIS A. MARIANETTI, Columbia University — The ab-initio method, density functional theory (DFT), has been immensely successful in its ability to predict physical properties of ...
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We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....
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We have examined the adsorption behaviors of carbon monoxide (CO) molecule on TiO2 anatase supported Au overlayers. The results of density functional theory (DFT) calculations were used in order to gain insights into the effects of the adsorption of CO molecules on the considered hybrid nanostructures. We have investigated different adsorption geometries of CO over the nanoparticles....
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2014
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.89.205427