期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 125, 期 18, 页码 3978-3985出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.0c10847
关键词
-
资金
- U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Sciences and Engineering
- U.S. DOE
- University of Richmond
- National Science Foundation [CHE-1056430]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
The study examines the chemical bonding, stabilities, and general utility of the van der Waals density functional with C09 exchange (vdW-DF-C09) in predicting or describing the energetics and structural preferences of mercury dihalides. It is shown that 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.
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据