期刊
MOLECULAR PHYSICS
卷 104, 期 5-7, 页码 745-749出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970500417325
关键词
polymeric nitrogen; energy storage capacity
We present electronic structure calculations on the single-bonded cubic gauche form of polymeric nitrogen and predict its energy storage capacity using density functional theory, Gaussian-type orbitals, and periodic boundary conditions. We have used several exchange correlation functionals including the local spin density approximation, generalized gradient approximation (GGA), a non-empirical meta-GGA, and a screened exchange hybrid functional. Our results indicate that solid polymeric nitrogen has a higher energy storage capacity than previously reported.
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