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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >The Unusual Solid-State Structure of Mercury Oxide: Relativistic Density Functional Calculations for the Group 12 Oxides ZnO, CdO, and HgO
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The Unusual Solid-State Structure of Mercury Oxide: Relativistic Density Functional Calculations for the Group 12 Oxides ZnO, CdO, and HgO

机译：氧化汞的异常固态结构：ZnO，CdO和HgO 12族氧化物的相对论密度泛函计算

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摘要

The solid-state structure of mercury oxide and its low-pressure modifications are known to significantly differ from those found for the corresponding zinc and cadmium compounds, that is, one changes from a simple hexagonal wurtzite or cubic rock salt structure found in zinc oxide and cadmium oxide to unusual chainlike montroydite and cinnabar structures in mercury oxide. Here, we present relativistic and nonrelativistic density functional studies which demonstrate that this marked structural difference is caused by relativistic effects. For HgO, the simple rock salt structure is only accessible at higher pressures. Relativistic effects reduce the cohesive energy by 2.2 eV per HgO unit and decrease the density of the crystal by 14% due to a change in the crystal symmetry. Band structure and density of states calculations also reveal large changes in the electronic structure due to relativistic effects, and we argue that the unusual yellow to red color of HgO is a relativistic effect as well.
机译：已知氧化汞的固态结构及其低压改性与相应的锌和镉化合物的固态结构显着不同，也就是说，与氧化锌和氧化锌中发现的简单六方纤锌矿或立方岩盐结构不同。氧化镉为氧化汞中不寻常的链状蒙脱石和朱砂结构。在这里，我们目前进行相对论和非相对论密度泛函研究，这些研究表明这种明显的结构差异是由相对论效应引起的。对于HgO，仅在较高压力下才能访问简单的岩盐结构。相对论效应使每HgO单位的内聚能降低2.2 eV，并且由于晶体对称性的变化，晶体密度降低14％。能带结构和状态密度的计算还显示出由于相对论效应，电子结构也发生了巨大变化，我们认为HgO的黄色到红色的异常颜色也是相对论效应。

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