Structure and Electronic Properties of Oxyanionic Crystal Surfaces

D. V. Korabelnikov; Yu. N. Zhuravlev

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Structure and Electronic Properties of Oxyanionic Crystal Surfaces

机译：含氧氰化物晶体表面的结构和电子性质

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The atomic and electronic structures of the surfaces of alkali-metal nitrates, chlorates, and perchlorates are determined in the gradient approximation of density functional theory via the linear combination of atomic orbitals using the CRYSTAL09 program package. The geometric parameters, surface energies, densities of states, overlap populations, and atomic charges are calculated. It is established that the upper layer is formed by oxygen atoms for the most stable surfaces. For oxygen atoms of the upper layer, the intra-anionic bond length decreases with respect to that in the bulk, the overlap populations increase, and the charges decrease. Changes in the atomic and electronic structures of the surface decrease with respect to those of the bulk as the cation atomic number increases.

机译：使用CRYSTAL09程序包通过原子轨道的线性组合，以密度泛函理论的梯度近似法确定碱金属硝酸盐，氯酸盐和高氯酸盐表面的原子和电子结构。计算几何参数，表面能，状态密度，重叠种群和原子电荷。已经确定，上层是由最稳定表面的氧原子形成的。对于上层的氧原子，内部阴离子键的长度相对于主体中的键长度减小，重叠种群增加，并且电荷减少。随着阳离子原子序数的增加，表面原子和电子结构的变化相对于本体的变化减小。

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《Journal of surface investigation: x-ray, synchrotron and neutron techniques》 |2013年第6期|共5页
作者
D. V. Korabelnikov; Yu. N. Zhuravlev;
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正文语种 eng
中图分类原子核物理学、高能物理学;
关键词
Structure; Surfaces; Electronic;

机译：结构;表面;电子;

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Structure and Electronic Properties of Oxyanionic Crystal Surfaces

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