Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions

Xiao H.; An Q.; Goddard III W.A.Liu W.-G.Zybin S.V.

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Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions

机译：Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions

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A number of exotic structures have been formed through highpressure chemistry, but applications have been hindered by difficulties in recovering the high-pressure phase to ambient conditions (i.e., one atmosphere and 300 K). Here we use dispersion-corrected density functional theory PBE-ulg (Perdew-Burke-Ernzerhof flavor of DFT with the universal low gradient correction for long range London dispersion) to predict that above 60 gigapascal (GPa) the most stable form of N_2O (the laughing gas in its molecular form) is a one-dimensional polymer with an all-nitrogen backbone analogous to cis-polyacetylene in which alternate N are bonded (ionic covalent) to O. The analogous trans-polymer is only 0.03~0.10 eV/molecular unit less stable. Upon relaxation to ambient conditions, both polymers relax below 14 GPa to the same stable nonplanar trans-polymer. The predicted phonon spectrum and dissociation kinetics validates the stability of this trans-poly-NNO at ambient conditions, which has potential applications as a type of conducting nonlinear optical polymer with all-nitrogen chains and as a highenergy oxidizer for rocket propulsion. This work illustrates in silico materials discovery particularly in the realm of extreme conditions (very high pressure or temperature).

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《Proceedings of the National Academy of Sciences of the United States of America》 |2013年第14期|5321-5325|共5页
作者
Xiao H.; An Q.; Goddard III W.A.Liu W.-G.Zybin S.V.;
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作者单位

Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125, United States;

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收录信息美国《科学引文索引》(SCI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
原文格式 PDF
正文语种英语
中图分类自然科学总论;
关键词
DFT; High pressure physics and chemistry; Prediction of novel materials;

Formation of the -N(NO)N(NO)- polymer at high pressure and stabilization at ambient conditions

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