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首页> 外文期刊>The Journal of Chemical Physics >Theoretical characterization of divacancies at the surface and in bulk MgO
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Theoretical characterization of divacancies at the surface and in bulk MgO

机译：MgO表面和本体中空位的理论表征

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Two types of divacancy at the (001) surface of MgO are theoretically studied and compared with the corresponding defect in the bulk: the pit, where a surface magnesium and the oxygen ion underneath are removed, and the rub, where both removed ions are at the surface. All calculations have been performed by means of the EMBED program which adopts an embedded-cluster approach in the frame of the Hartree-Fock (HF) approximation [C. Pisani F. Cora, R. Nada, and R. Orlando, Comput. Phys. Commun. 82, 139 (1994); C. Pisani and U. Birkenheuer, ibid. 96, 152 (1996)]; the semi-infinite host crystal for the study of the surface defects has been simulated with a four-layer slab. The energy released on formation of the divacancy from the two charged isolated vacancies is very high, almost 300 kcal/mol. The tub divacancy is the most stable, both as a neutral and as a singly charged defect. For the paramagnetic center tone electron trapped in the cavity), spin density data are provided and discussed with reference to results from electron paramagnetic resonance experiments and molecular cluster calculations [E. Giamello M. C. Paganini, D. Murphy, A. M. Ferrari, and G. Pacchioni, J. Phys. Chem. 101, 971 (1997)]. It is suggested that the tub divacancy is a common defect, if not the most common, at the highly dehydrated MgO surface. (C) 1998 American Institute of Physics. [S0021-9606(98)70248-X]. [References: 27]
机译：从理论上研究了MgO（001）表面的两种空位类型，并将其与本体中的相应缺陷进行了比较：凹坑（其中去除了表面镁和下面的氧离子）和磨擦（去除了两种离子）表面。所有计算都是通过EMBED程序执行的，该程序在Hartree-Fock（HF）近似框架中采用了嵌入式群集方法[C. Pisani F. Cora，R。Nada和R.Orlando，计算机。物理公社82，139（1994）; C. Pisani和U. Birkenheuer，同上。 96，152（1996）];用四层平板模拟了用于研究表面缺陷的半无限基质晶体。从两个带电的孤立空位形成空位时释放的能量非常高，几乎为300 kcal / mol。缸体空位最稳定，既是中性缺陷，又是单个缺陷。对于在腔中捕获的顺磁中心音电子），参考电子顺磁共振实验和分子团簇计算的结果提供并讨论了自旋密度数据。 Giamello M.C.Paganini，D.Murphy，A.M.Ferrari和G.Pacchioni，J.Phys。化学101，971（1997）]。建议在高度脱水的MgO表面，木桶空位是常见的缺陷，即使不是最常见的缺陷。 （C）1998美国物理研究所。 [S0021-9606（98）70248-X]。 [参考：27]

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