Periodic DFT study of structural transformations of cocrystal NTO/TZTN under high pressure
Author:
Affiliation:
1. Key Laboratory of Magnetic Molecules & Magnetic Information Materials Ministry of Education
2. The School of Chemical and Material Science
3. Shanxi Normal University
4. Linfen 041004
5. China
Abstract
Three structural transformations occurred at pressures of 4, 8, and 23 GPa. The cyclization plays an important role in stabilizing the systems.
Funder
Shanxi Normal University
Publisher
Royal Society of Chemistry (RSC)
Subject
General Chemical Engineering,General Chemistry
Link
http://pubs.rsc.org/en/content/articlepdf/2018/RA/C8RA05029E
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