Theoretical Infrared and Terahertz Spectra of an RDX/Aluminum Complex

Abstract

Density functional theory is employed to characterize the infrared and terahertz spectra of an explosive molecular species, RDX, deposited over an aluminum surface, modeled as a planar cluster of Al(16). Changes in the inter- and intramolecular vibrational modes are systematically analyzed starting from the isolated monomer, dimer, and tetramer and then considering the interactions of the monomer with an Al plate. The results are compared to available experimental information for RDX films on Al surfaces. It is found that the RDX molecule changes conformation because of the interaction with the model Al surface, becoming closer to an AAA conformation with the three NO(2) groups in nearly axial positions. The calculated spectra serve as an initial guideline to interpret the main peaks of previously reported RDX films on Al.

Adsorption and decomposition of HMX and CL‐20 on Al(111) surface by DFT investigation

“…In order to understand the interaction mechanisms between the EM/Al surface, our previous works examine the adsorption and decomposition mechanisms of 1,1‐diamino‐2,2‐dinitroethylene (FOX‐7), nitroamine and hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine (RDX) molecules on an Al(111) surface using density functional theory . In addition, there also have been extensive studies on aluminum particles and aluminum metallized EMs . For example, Umezawa et al .…”

“…investigated the decomposition and chemisorption of the RDX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine) molecule on an Al(111) surface using molecular dynamics simulations . Balbuena employed DFT to characterize the infrared and terahertz spectra of a RDX deposited on an aluminum surface, which was modeled as a planar cluster of Al 16 . Sorescu et al .…”

“…[5][6][7] In addition, there also have been extensive studies on aluminum particles and aluminum metallized EMs. [8][9][10][11][12][13] For example, Umezawa et al investigated the decomposition and chemisorption of the RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine) molecule on an Al(111) surface using molecular dynamics simulations. [10] Balbuena employed DFT to characterize the infrared and terahertz spectra of a RDX deposited on an aluminum surface, which was modeled as a planar cluster of Al 16 .…”

“…[10] Balbuena employed DFT to characterize the infrared and terahertz spectra of a RDX deposited on an aluminum surface, which was modeled as a planar cluster of Al 16 . [9] Sorescu et al used a first-principles method to calculate the adsorption of FOX-7 (1,1-diamino-2,2-dinitroethylene) molecules on an α-Al 2 O 3 (0001) surface. [11,14] Sorescu also studied five adsorption configurations of FOX-7 on an Al(111) surface and discussed their geometries and energies.…”

DFT Study for Adsorption and Decomposition Mechanism of Trimethylene Oxide on Al(111) Surface

“…5 Balbuena employed DFT method to characterize the infrared and terahertz spectra of a RDX deposited over an aluminum surface, which was modeled as a planar cluster of Al 16 . 6 Sorescu et al used first-principles method to calculated the adsorption of FOX-7 (1,1-Diamino-2,2-dinitroethylene) molecules on the α-Al 2 O 3 (0001) surface. 7,8 They also studied five adsorption configurations of FOX-7 on Al(111) surface, and discussed the geometries and energies.…”