Design And Stablity Study Of Lanthanide Azide Group Compounds Synthesis

Product energy density and high energy release process nitrogen-rich compound atoms are harmless substances, these two features will undoubtedly make every chemists and energy scientists are interested in it, the research focus has been throughout the 20 th century, after twenty years. The main concern of these people or clusters is a series of compounds which have more nitrogen- nitrogen single bond or a double bond, NN single bond bond energy is 158 kJ / mol, a double bond can provide 418 kJ / mol, a nitrogen atom in the molecule is combined in the form of a triple bond energy of 945 kJ / mol. By comparison, the nitrogen is a single bond bond energy of about 6 times. In the process of the release of nitrogen it will be accompanied by a lot of energy. This feature is actually a very important applications, namely energy storage and high explosive. Especially in the defense and military, these compounds can increase the weapons and ammunition detonation velocity and pressure, prospects immeasurable.Nitrogen-rich high energy density compounds can be synthesized in the laboratory relies heavily on its dynamic stability. In this paper, density functional theory(DFT- B3LYP) quantum chemical calculations using the method of calculation azido compound LnN3 rare earth lanthanides formed ions and their systematic study and optimize the geometry of the display, all lanthanides single stack nitrogen-based compounds have a linear structure, and Ln-N bond length with increasing atomic number of changes have serrated. For Ln N3 decomposed into LnN and N2 reaction potential energy surface of the study found a decomposed state transition, they all have high decomposition barrier(higher than 30 kcal / mol)especially heavy rare earth element, or even higher than 50 kcal / mol, explains this compound has a very high stability, it is possible in the experiment is synthesized and has become a value of high energy density compound. And stable structure LnN3 of ions are similar LnN3. It found that both the barrier anion or cation B3 LYP /genecp level computing, the decomposition process is very low in the calculation.Description LnN3 + and LnN3- the structural dynamics and stability in this unstabledecomposition path decomposition. This point LnN3 different. At the same compounds Ln(N3)2steady-state contains two azide groups 2 explored. The above results provide valuable reference for such research.