Surface structure and water adsorption on Fe_3O_4(111): Spin-density functional theory and on-site Coulomb interactions

M. E. Grillo; M. W. Finnis; W. Ranke

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Surface structure and water adsorption on Fe_3O_4(111): Spin-density functional theory and on-site Coulomb interactions

机译：Fe_3O_4（111）的表面结构和水吸附：自旋密度泛函理论和现场库仑相互作用

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The surface structure of magnetite Fe_3O_4(111) in contact with oxygen and water is investigated using spin-density functional theory plus on-site Coulomb interactions. The present results unravel apparent contradictions in the experimental data regarding

机译：利用自旋密度泛函理论和现场库仑相互作用研究了Fe_3O_4（111）磁铁矿与氧气和水接触的表面结构。目前的结果揭露了关于

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来源
《Physical review》 |2008年第7期|920-924|共5页
作者
M. E. Grillo; M. W. Finnis; W. Ranke;
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adsorbate structure (binding sites, geometry); surface thermodynamics, surface energies; basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.);

机译：吸附物结构（结合位点;几何形状）;表面热力学;表面能;基本集（LCAO;平面波;APW等）和相关方法（散射方法;ASA;线性化方法等）;

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机译：Fe _{3 O _{4 （111）的表面结构和水吸附：自旋密度泛函理论和现场库仑相互作用}}

Surface structure and water adsorption on Fe_3O_4(111): Spin-density functional theory and on-site Coulomb interactions

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