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Abstract
A theoretical study of structural and electronic properties of β-HMX crystal is performed using density-functional theory (DFT). The total density of states (TDOS) is presented. The atomic orbit projected density of state (PDOS) from the p-type orbit of C, N, O and the s-type orbit of H is discussed. The study by analyzing the PDOS shows that the structure of β-HMX crystal possesses C-H...O intra- and inter-molecular hydrogen-bonding. There exists a hydrogen bonding between H5-1s and O12-2p orbits, between H19-1s and O28-2p orbits of intra molecules, and between H19-1s and O24-2p orbits of inter molecules. The Mulliken population analysis is also made.
Published Version
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