From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides

Cooper Valentino R.; Krogel Jaron T.; Donald Kelling J.

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From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides

机译：从分子到固体：汞二卤化物的VDW-DF-C09案例研究

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The mercury dihalides show a remarkable diversity in the structural preferences in their minimum energy structure types, spanning molecular to strongly bound ionic solids. A challenge in the development of density functional methods for extended systems is to arrive at strategies that serve equally well such a broad range of bonding modes or structural preferences. The chemical bonding and the stabilities of mercury dihalides and the general utility and reliability of the van der Waals density functional with C09 exchange (vdW-DF-C09) in predicting or describing the energetics and structural preferences in these metal dihalides is examined. We show that, in contrast with the uncorrected generalized gradient approximation of the Perdew-Burke-Erzenhoff (PBE) exchange-correlation functional, qualitative and quantitative patterns in the bonding of the mercury dihalide solids are well reproduced with vdW-DF-C09 for the full series of HgX2 systems for X = F, Cl, Br, and I. The possible existence of a low-temperature cotunnite polymorph for HgF2 and PbF2 is posited.

机译：二卤化汞在其最小能量结构类型的结构偏好上表现出显著的多样性，从分子到强结合离子固体。开发扩展系统的密度泛函方法的一个挑战是，如何找到同样适用于如此广泛的键合模式或结构偏好的策略。研究了二卤化汞的化学键和稳定性，以及具有C09交换的范德华密度泛函（vdW-DF-C09）在预测或描述这些金属二卤化物的能量学和结构偏好方面的通用性和可靠性。我们表明，与Perdew-Burke-Erzenhoff（PBE）交换关联函数的未修正广义梯度近似相比，对于X=F，Cl，Br，I.假设HgF2和PbF2可能存在低温共晶多晶型。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2021年第18期|共8页
作者
Cooper Valentino R.; Krogel Jaron T.; Donald Kelling J.;
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作者单位

Oak Ridge Natl Lab Mat Sci &

Technol Div Oak Ridge TN 37830 USA;

Oak Ridge Natl Lab Mat Sci &

Technol Div Oak Ridge TN 37830 USA;

Univ Richmond Gottwald Ctr Sci Dept Chem Richmond VA 23173 USA;

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正文语种 eng
中图分类物理化学（理论化学）、化学物理学;
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From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides

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