A theoretica l investigation on t he stability of several endohedral mixed-metal nitride cluster fuller enes using DFT

One of the most significant an d unique characteristics of fulleren es is ability to host atom s and even small molecules in their interior.[۱] Through various mechanisms such as charge transf er, endohed ral metallof ullerenes (EMFs) are well-known stabilizers fo r some chemical entities that cannot exist outside the carbon cage.[۲] E MFs can be classified into four pri ncipal branc hes: classic al EMFs, metallic carbide EMFs, metallic n itride EMF s (MNCFs) and metallic oxide EM Fs.[۳] Metal-nitride cluster fullerenes (M۳N@ C۲n, M=metal and ۶۸ ۲n ۹۶) are the particu lar class of EMFs with the tri-meta llic nitride cluster in carbon cage interior. NCFs have receiv ed considerable attenti on in the past decade b ecause of their higher kinetic stability and imp roved yield s in comparison with the conventional EMFs.[۴] On the other hand, the carbon cage surrounds an encaged tri-meta l nitride cl uster which is not stabl e as a single molecule.[۵] Most M NCFs known so far are limited to the Group III (Sc, Y, and lanthanide) of met als, but rece ntly some new mixed-m etal nitride clusterfulle renes (MMN CFs) such as MxSc۳-xN @C۸۰ (M =T i, Y, Ce, Nd , Gd, Tb, Dy, Er, Lu) have been sy nthesized.[۶]

کلیدواژه ها:

endohedral fullerenes ، mixed-metal nitri de cluster ، d ensity functional theory.