Abstract
A computational study promises insight into molecular crystals consisting of the tetrahedral form of N4 molecules (Td-N4). Here, our efforts are focused on theoretically predicting the existence of the molecular crystals consisting of Td-N4 molecules. On the basis of the first principles of Born–Oppenheimer molecular dynamics under constant temperature and pressure, and geometry optimizations under hydrostatic pressures without any constrained parameters, molecular crystals consisting of Td-N4 molecules were confirmed to be dynamically and thermally metastable. Our analysis shows that, with high detonation performance and high stability, these Td-N4 molecular crystals can indeed be potential candidates as high-energy density explosives.
Funder
National Natural Science Foundation of China
Beijing Natural Science Foundation
Fundamental Research Funds for the Central Universities
Subject
Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Spectroscopy,Molecular Biology,General Medicine,Catalysis
Cited by
2 articles.
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