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Proceedings Paper

Vibrational spectrum of PETN investigated in terahertz range
Author(s): Kaijun Mu; Jun He; Xue Jiang; Weiwei Li; Ruishu Feng; Liangliang Zhang; Qingli Zhou; Cunlin Zhang
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Paper Abstract

Although the experimental solid-state terahertz (THz) spectrum (0.2-2.5THz) of the high explosive petaerythritol tetranitrate (PETN, C5H8N4O12) has been presented previously, till now, the theoretical analysis of its THz spectrum is few reported before. In this paper, we used solid-state density functional theory (DFT) calculation to simulate the vibrational spectrum of PETN in THz range. The DFT calculations were performed using DMol3 (version 4.0). Solid-state DFT, employing the BP density functional, can be able to reproduce the experimentally observed solid-state structure and low-frequency vibrational motions, and final simulated spectrum has a good-to-excellent agreement with experimental THz spectrum. In order to observe more THz spectrum details of PETN, we increased the frequency-domain resolution. Furthermore, we also have obtained the refractive index, absorption coefficient of this sample by THz time-domain spectroscopy.

Paper Details

Date Published: 4 January 2008
PDF: 6 pages
Proc. SPIE 6840, Terahertz Photonics, 68400I (4 January 2008); doi: 10.1117/12.760130
Show Author Affiliations
Kaijun Mu, Capital Normal Univ. (China)
Jun He, Henan Normal Univ. (China)
Xue Jiang, Capital Normal Univ. (China)
Weiwei Li, Capital Normal Univ. (China)
Ruishu Feng, Capital Normal Univ. (China)
Liangliang Zhang, Capital Normal Univ. (China)
Qingli Zhou, Capital Normal Univ. (China)
Cunlin Zhang, Capital Normal Univ. (China)

Published in SPIE Proceedings Vol. 6840:
Terahertz Photonics
Cunlin Zhang; Xi-Cheng Zhang, Editor(s)

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