In order to investigate whether zinc atom is compatible with 1 ,3 ,3-trinitroazetidine (TNAZ) structure ,TNAZ+Zn and 2TNAZ+Zn composite systems have been considered within the constraints of density functional theory at the level of B3LYP/6-31++G(d ,p) and ωB97X-D/6-31++G(D ,P) .In the case of TNAZ+Zn composite the both level of calculations resulted that one of the C—NO2 bonds of TNAZ undergoes bond cleavage .However ,as the zinc content decreases by increas-ing the TNAZ content ,C—NO2 bond elongation considerably decreases ,although it is stil longer than the similar bonds in 2TNAZ+Zn composite in which zinc ,by weight ,is 7 .14％ .In al the cases the zinc atom acquires positive charge .The re-sults indicate that the interfrontier molecular orbital energy gaps (HOMO-LUMO energy difference) of the composites decrease as the zinc content decreases .