▎ 摘　　要

The rich x-electrons region of graphene enables it to be a good material which can interact with many organic molecules. As a low-sensitivity and high-energy explosive, 1,1-diamino-2,2-dinitmethene and its dimer possess unique characters including hydrogen bonds and pi bond which can adsorb on graphene through physisorption. The results suggest that the adsorption energies have a very small difference on the different adsorption sites. Due to the physisorption, the geometrical and electronic properties of 1,1-diamino-2,2-dinitmethene and its dimer vary significantly. The intramolecular as well as intermolecular hydrogen bond strengths are considerably affected due to the pi center dot center dot center dot pi interaction of 1,1-diamino-2,2-dinitroethene or its dimer with graphene. The cooperativity between intermolecular hydrogen bonds and pi center dot center dot center dot pi interactions is observed which causes wax of intermolecular hydrogen bonds and wane of pi center dot center dot center dot pi interactions. The physisorption of 1,1-diamino-2,2-dinitroethene or its dimer also leads to the variation of electronic property of graphene.