DFT Studies on Energy Band Structure and Detonation Mechanism of Pentaerythritol Tetranitrate Crystal

Abstract

Abstract: The electronic structural properties of pentaerythritol tetranitrate crystal lattice have been studied at B3LYPlevel by DFT method.The calculated crystal lattice energy is-1.000eV, which is comparable to experimental value.The frontier energy bands are generally quite flat, indicating that the molecular orbitaLIs hardly perturbed by the crystalline environment.The oxygen atomSIn nitro group make up lower energy bands with a small component from the ester oxygen, whereas both the nitrogen and oxygen atomSIn nitro group make up the higher energy bands.The overlap population of the O-Cbond is smaller or much smaller than those of another bonds.Also, the O-Cbond saddle point is deviated from the midway by 0.022nm, indicating that the O-Cbond is polarized and is prone to heterolysis resulting in detonation.The [110] shocks result in a closer O…Hcontacting, which promotes the interaction between the nitro oxygen of one molecule and the hydrogen atom of another molecule, makes electron transfer to ester oxygen of the O-Cbond, greatly reduces the overlap population on the O-Cbond and thus facilitates the heterolysis rupture of this bond.

Key words: Pentaerythritol tetranitrate, DFT, Anisotropic sensitivity, Energy band structure, Electronic structure

CLC Number:

O641.121

TrendMD:

JU Xue-Hai, XIAO He-Ming . DFT Studies on Energy Band Structure and Detonation Mechanism of Pentaerythritol Tetranitrate Crystal[J]. Chem. J. Chinese Universities, 2003, 24(11): 2035.

References

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