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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Ab Initio Hartree-Fock Study of the Electronic Charge Density of the Cubic Boron Nitride and its Comparison with Experiments
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Ab Initio Hartree-Fock Study of the Electronic Charge Density of the Cubic Boron Nitride and its Comparison with Experiments

机译：立方氮化硼电荷密度的从头算Hartree-Fock研究及其与实验的比较

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摘要

The electronic charge density of cubic boron nitride is calculated within the ab initio Hartree-Fock approximation using the program CRYSTAL. Based on Debye hypothesis, the thermal motion of atoms is considered by disturbing the atomic orbitals by mean-square displacements given from experiment. The calculated difference charge density obtained by subtraction of the total density and that of an independent atomic model (IAM) is characterized by a charge-density accumulation between next neighbours slightly shifted towards the nitrogen. The calculated X-ray structure amplitudes are compared with two different data sets [Josten (1985). Thesis. University of Bonn, Germany; Eichhom, Kirfel, Grochowski & Serda (1991). Acta Cryst. B47, 843-848]. In both cases, very good agreement is found beyond the 420 reflection. The first six structure amplitudes are generally lower or larger compared with Josten's and Eichhorn et al.'s data, respectively. Whereas our charge density can be interpreted by a balanced ratio between covalent overlap and electronic charge transfer between neighbouring valence shells, the density plots calculated from experimental data express either the charge transfer (Josten, 1985) or the covalency (Eichorn et al., 1991).
机译：使用程序CRYSTAL在从头算的Hartree-Fock近似值内计算立方氮化硼的电荷密度。基于德拜假设，通过实验给出的均方位移扰动原子轨道来考虑原子的热运动。通过减去总密度和独立原子模型（IAM）的总电荷密度得出的计算出的差异电荷密度的特征是相邻邻居之间的电荷密度累积略微移向氮。将计算出的X射线结构振幅与两个不同的数据集进行比较[Josten（1985）。论文。德国波恩大学; Eichhom，Kirfel，Grochowski和Serda（1991）。 Acta Cryst。 B47，843-848]。在这两种情况下，都可以在420反射之外找到很好的一致性。与Josten和Eichhorn等人的数据相比，前六个结构的振幅通常较低或较大。尽管我们的电荷密度可以用共价重叠和相邻价壳之间的电子电荷转移之间的平衡比率来解释，但根据实验数据计算出的密度图既可以表示电荷转移（Josten，1985），也可以表示其电荷率（Eichorn等，1991） ）。

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