A DFT Study Of Interaction Between Several Energetic Materials And Aluminium

Experimental researches of energetic materials(EMs)are dangerous,furthmore it is very difficult to elucide the reaction mechanism of EMs using experimental method,thus,theoretical simulations become a feasible method for EMs.The theoretical study can avoid the potential danger of experiments,moreover the reaction mechanism of EMs can be depened at atomic level.The Quantum Mechanics(QM)and the density functional theory(DFT)were used to investigate the adsorption and decomposition behavior of ammonium perchlorate(AP),2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0.0]dodecane(CL-20),dihydroxylammonium 5,5’-bistetrazole-1,1’-diolate(HATO,TKX-50),1,3,5-Trinitrohexahydro-1,3,5-triazine(RDX)on Al13 clusters.The interaction between Cu4O4 cluster and Al13 cluster were investigated,too.The adsorption configuration,stable adsorption sites,adsorption energy,electronic structures and activation energy were calculated to explicate the reaction mechanism.The main research contents and results are as follows:The decomposition of RDX,AP and CL-20 occurs when adsorption on Al13 clusters.The decomposition reaction of RDX and CL-20 begin with the broken of N-N bonds and N-O bonds,accompany with the formation of Al-O bonds and Al-N bonds.The largest adsorption energy of RDX and CL-20 on Al13 clusters is-1125.263 k J/mol and-1622.724 k J/mol.The perchlorate group of AP reduced to chlorate,chlorite or hypochlorite when AP adsorbed on Al13 clusters.Few HATO molecule decomposited when HATO adsorption on Al13 clusters.The interaction between HATO molecule and Al13 clusters is weak,the largest adsorption energy of HATO molecule on Al13 clusters is-554.156 k J/mol.The Cu-O bonds were broken in the reaction between Cu4O4 cluster and Al13 cluster and Al-O bonds and Al-Cu bonds formed.Configuration deformation of Cu4O4 cluster and Al13 cluster were happened during the reaction.The adsorption energy was decided by the deformation of Cu4O4 cluster,the largest adsorption energy of Cu4O4 cluster on Al13 clusters is-1178.502 k J/mol.From the analysis of Mulliken charge and density of states(DOS),the mechanism of electron transfer between RDX,AP,HATO,CL-20,Cu4O4 cluster and Al were studied.The electrons transfer from Al13 clusters to RDX,APCL-20,Cu4O4 cluster,but transfer from HATO to Al13 clusters during the reaction.The maximum charge transfer is 3.352e(the adsorption of CL-20 molecule on Al13 cluster)from the Al13 cluster to the CL-20 molecule.There are only 0.102~0.143 e charge transfered when HATO molecule adsorption on Al13 cluster.