Universal insertion of molecules in ionic compounds under pressure  

作　　者：Feng Peng Yanming Ma Chris J.Pickard Hanyu Liu Maosheng Miao 

机构地区：[1]College of Physics and Electronic Information,Luoyang Normal University,Luoyang 471022,China [2]Department of Chemistry and Biochemistry,California State University Northridge,Northridge 91330,USA [3]State Key Laboratory of Superhard Materials&Key Laboratory of Material Simulation Methods and Software of Ministry of Education,College of Physics,Jilin University,Changchun 130012,China [4]International Center of Future Science,Jilin University,Changchun 130012,China [5]Department of Materials Science&Metallurgy,University of Cambridge,Cambridge CB30FS,UK [6]Advanced Institute for Materials Research,Tohoku University,Sendai 980-8577,Japan [7]Department of Earth Science,University of California Santa Barbara,Santa Barbara 93106,USA

出　　处：《National Science Review》2024年第1期115-123,共9页国家科学评论（英文版）

基　　金：the support of National Science Foundation (NSF) funds DMR 1848141 and OAC 2117956, ACF PRF59249-UNI6;the Camille and Henry Dreyfus Foundation;funding support from the National Natural Science Foundation of China (12174170 and 11774140);Program for Innovative Research Team (in Science and Technology) in University of Henan Province (24IRTSTHN026);Excellent Youth Foundation of Henan Scientific Committee(232300421020);financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the UK (EP/P022596/1);financial support from the Royal Society through a Royal Society Wolfson Research Merit award。

摘　　要：Using first-principles calculations and crystal structure search methods, we found that many covalently bonded molecules such as H_(2), N_(2), CO_(2), NH_(3), H_(2)O and CH_(4) may react with NaC l, a prototype ionic solid,and form stable compounds under pressure while retaining their molecular structure. These molecules,despite whether they are homonuclear or heteronuclear, polar or non-polar, small or large, do not show strong chemical interactions with surrounding Na and Cl ions. In contrast, the most stable molecule among all examples, N_(2), is found to transform into cyclo-N_(5)~- anions while reacting with NaC l under high pressures. It provides a new route to synthesize pentazolates, which are promising green energy materials with high energy density. Our work demonstrates a unique and universal hybridization propensity of covalently bonded molecules and solid compounds under pressure. This surprising miscibility suggests possible mixing regions between the molecular and rock layers in the interiors of large planets.

关 键 词：molecule-solid hybrid materials high-pressure crystal structure prediction density functional theory planet interior 

分 类 号：O561[理学—原子与分子物理]