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首页> 外文期刊>Physica, B. Condensed Matter >A full-potential linearized augmented plane wave (FP-LAPW) study of atomic carbon, nitrogen, and oxygen chemisorption on the (100) surface of delta-Pu
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A full-potential linearized augmented plane wave (FP-LAPW) study of atomic carbon, nitrogen, and oxygen chemisorption on the (100) surface of delta-Pu

机译：全能线性化增强平面波（FP-LAPW）研究delta-Pu（100）表面上原子碳，氮和氧的化学吸附

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Fully relativistic full-potential density functional calculations with an all-electron linearized augmented plane wave plus local orbitals method have been performed to investigate the electronic and geometric structures of atomic carbon, nitrogen, and oxygen chemisorption on the (10 0) surface of delta-Pu. For all chemisorption processes, the center adsorption site is found to be the most preferred site with chemisorption energies of 7.964, 7.665, and 8.335 eV for the C, N, and O adatoms, respectively. The respective optimized distances of the C, N, and O adatoms from the surface were found to be 0.26, 0.35, and 0.48 angstrom. The work functions and the net magnet moments, respectively, increased and decreased in all cases compared with the bare delta-Pu (10 0) surface. In particular, the work function shift is largest for the least preferred top site and lowest for the most preferred center site. A detailed analysis of partial charges inside the atomic spheres, charge density distributions, and the local density of states have been performed to investigate the nature of the interaction between the surface Pu atoms and the adatoms. (c) 2006 Elsevier B.V. All rights reserved.
机译：用全电子线性化增强平面波加局部轨道方法进行了完全相对论的全势密度泛函计算，以研究δ-（10 0）表面化学吸附碳原子，氮和氧的电子和几何结构。 。对于所有化学吸附过程，发现中心吸附位点是最优选的位点，对于C，N和O原子，其化学吸附能分别为7.964、7.665和8.335 eV。发现C，N和O原子距表面的最佳距离分别为0.26、0.35和0.48埃。与裸露的del-Pu（10 0）表面相比，在所有情况下，功函数和净磁矩分别增加和减少。尤其是，对于最不喜欢的顶部站点，功函数变化最大，而对于最喜欢的中心站点，功函数变化最小。已对原子球内部的部分电荷，电荷密度分布和状态的局部密度进行了详细分析，以研究表面Pu原子与吸附原子之间相互作用的性质。 （c）2006 Elsevier B.V.保留所有权利。

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