对14族元素（CO、SiO、GeO）的二氧化物在超高压下的晶体结构进行计算搜索。

Computational searches for crystal structures of dioxides of group 14 elements (CO, SiO, GeO) under ultrahigh pressure.

作者信息

Nabata Hitoshi, Takagi Makito, Saita Kenichiro, Maeda Satoshi

机构信息

Graduate School of Chemical Sciences and Engineering, Hokkaido University Sapporo 060-8628 Japan.

Graduate School of Nanobioscience, Yokohama City University Yokohama Kanagawa 236-0027 Japan.

出版信息

RSC Adv. 2020 Jun 9;10(37):22156-22163. doi: 10.1039/d0ra03359f. eCollection 2020 Jun 8.

DOI:10.1039/d0ra03359f

PMID:35516614

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9054535/

Abstract

In this study, we focused on the effect of pressure on the crystal structures of dioxides of group 14 elements, SiO, GeO, and CO. Systematic searches for their crystal structures using the artificial force induced reaction method generated 219 and 147, 102 and 63, and 148 and 76 structures for SiO, GeO, and CO, respectively, at 1 and 10 atm. At 1 atm, cristobalite-like, quartz, anatase-like, and stishovite were stable structures for SiO and GeO. At 10 atm, structures of stishovite and CaCl type were relatively stable for SiO and GeO. At 1 atm of CO, molecular crystals were the most stable, whereas, quartz-like and cristobalite-like structures were obtained as stable structures at 10 atm. We discuss these pressure dependent structural variations systematically using the obtained structural dataset.

摘要

在本研究中，我们聚焦于压力对第14族元素的二氧化物SiO、GeO和CO晶体结构的影响。使用人工力诱导反应方法对它们的晶体结构进行系统搜索，在1个大气压和10个大气压下分别生成了219个和147个、102个和63个以及148个和76个SiO、GeO和CO的结构。在1个大气压下，类方石英、石英、类锐钛矿和斯石英是SiO和GeO的稳定结构。在10个大气压下，斯石英和CaCl型结构对于SiO和GeO相对稳定。在1个大气压的CO下，分子晶体最稳定，而在10个大气压下获得了类石英和类方石英结构作为稳定结构。我们使用所获得的结构数据集系统地讨论了这些与压力相关的结构变化。