高压条件下氢键超分子结构的稳定性：三聚氰胺-硼酸加合物中的压力诱导非晶化

Stability of hydrogen-bonded supramolecular architecture under high pressure conditions: pressure-induced amorphization in melamine-boric acid adduct.

作者信息

Wang Kai, Duan Defang, Wang Run, Lin Aolei, Cui Qiliang, Liu Bingbing, Cui Tian, Zou Bo, Zhang Xi, Hu Jingzhu, Zou Guangtian, Mao Ho-kwang

机构信息

State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, PR China.

出版信息

Langmuir. 2009 Apr 21;25(8):4787-91. doi: 10.1021/la804034y.

DOI:10.1021/la804034y

PMID:19243151

Abstract

The effects of high pressure on the structural stability of the melamine-boric acid adduct (C3N6H(6).2H3BO3, M.2B), a three-dimensional hydrogen-bonded supramolecular architecture, were studied by in situ synchrotron X-ray diffraction (XRD) and Raman spectroscopy. M.2B exhibited a high compressibility and a strong anisotropic compression, which can be explained by the layerlike crystal packing. Furthermore, evolution of XRD patterns and Raman spectra indicated that the M.2B crystal undergoes a reversible pressure-induced amorphization (PIA) at 18 GPa. The mechanism for the PIA was attributed to the competition between close packing and long-range order. Ab initio calculations were also performed to account for the behavior of hydrogen bonding under high pressure.

摘要

通过原位同步辐射X射线衍射（XRD）和拉曼光谱研究了高压对三聚氰胺-硼酸加合物（C3N6H(6).2H3BO3，M.2B）结构稳定性的影响，M.2B是一种三维氢键超分子结构。M.2B表现出高压缩性和强烈的各向异性压缩，这可以通过层状晶体堆积来解释。此外，XRD图谱和拉曼光谱的演变表明，M.2B晶体在18 GPa时经历了可逆的压力诱导非晶化（PIA）。PIA的机制归因于紧密堆积和长程有序之间的竞争。还进行了从头算计算以解释高压下氢键的行为。