ORIGINAL RESEARCH Hydrazine trapping ability of Si 12 C 12 fullerene-like nanoclusters: a DFT study Rezvan Rahimi 1,2 & Mohammad Solimannejad 1,2 Received: 16 April 2019 /Accepted: 25 June 2019 # Springer Science+Business Media, LLC, part of Springer Nature 2019 Abstract In this study, the nondissociative hydrazine (N 2 H 4 ) adsorption on the surface of Si 12 C 12 nanoclusters have been investigated using density functional theory at wB97XD/6-31G(d) computational level. It is shown that Si 12 C 12 nanocage can hold up to five N 2 H 4 molecules with the maximum average adsorption energy per hydrazine molecule of - 46.11 kcal/mol. The calculated hydrazine uptake capacity of desired nanocage reached up to 25% which are lies in the desirable range for practical applications. The results show that adsorption of hydrazine monomers on Si 12 C 12 nanocage are more appropriate than adsorption of hydrazine dimers. Keywords Hydrazine . Si 12 C 12 nanocage . DFT Introduction The hydrazine molecule is an important compound that in- cluded amine with a desirable hydrogen amount of 12.5 wt% [1, 2]. This molecule extensively applied in the military technologies and chemical industry for several appli- cations as hydrogen storage [3], rocket fuel for satellite emis- sion [4], fuel cell [5, 6], missile system [7], and strong reduc- ing agent [8]. The N 2 H 4 molecule is a hyper-toxic moiety with carcino- genicity which leads to skin and lung cancers. Unfortunately, by inhalation of hydrazine, the function of entire body, espe- cially nervous and respiratory system is likely to seriously damaged. So it is urgent to diagnosis and finds an ideal mate- rial in order to detecting, prohibition, and decomposition harmful substances similar hydrazine molecules in surround- ing environments. So far, lot of studies have been done on this issue [9]. Structure of hydrazine has been determined experimentally by Kohata et al. [10], using electron diffraction method. In the ab initio study by Cabaleiro-Lago and Ríos interactions in hydrazine clusters of one to four molecules have been reported [11]. It is demonstrated that hydrazine monomer (N 2 H 4 ) and dimer (N 2 H 4 ) 2 molecules are composed of two stable confor- mations and one saddle point, respectively. Moreover, the equilibrium structure, the dipole moment and the two rotation barrier heights for hydrazine has been proposed by Dyczmons [12]. So far, the adsorption and dissociation of hydrazine mole- cule on the surface of various metal or alloy systems like Ir [13], Ni [14, 15], Fe [16], Rh [17], and Ni–M (M = Fe, Pt, Ir, Pd, and Rh) [ 18, 19] have been studied theoretically. Adsorption and decomposition of N 2 H 4 molecule on the per- fect and defective copper surfaces via DFT calculations have been reported by Tafreshi and coworkers [20]. Kinetics and mechanisms of hydrazine decomposition in the presence of catalytic materials have been proposed [21–24]. Recently, cat- alytic dehydrogenation of hydrazine on silicon-carbide nano- tubes has been reported [25]. In the past few years, silicon carbide (SiC) has drawn lots of attention because of it as one of the best biocompatible materials used in biophotonics, bioimaging, and diagnostics. On the other hand, these materials in contemporary investigations frequently studied due to unique physicochemical properties of such as high-power, high frequency, high-temperature semiconductors, wide band gap and high thermal conductivity [26–28]. Lately, the synthesis of SiC different nanostructures including nanowires [29, 30], nanotubes [31, 32], nanorods [33, 34], hollow * Mohammad Solimannejad m-solimannejad@araku.ac.ir 1 Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran 2 Institute of Nanosciences and Nanotechnology, Arak University, Arak 38156-8-8349, Iran Structural Chemistry https://doi.org/10.1007/s11224-019-01385-y