Are Small Quasi‐Fullerenes Capable of Encapsulating Trimetallic Nitrides A_3‐xB_xN (A, B =Sc, Y, La,x=0‐3)? A DFT Study

Abstract

The capacity of small quasi‐fullerenes (C48‐q and C60‐q, q stands for quasi) to encapsulate trimetallic nitride clusters; A3‐xBxN (A, B=Sc, Y, La, x=0‐3) was investigated by applying Density Functional Theory (DFT). Optimized geometries and the computation of ΔG formation energies, ΔΕHOMO‐LUMO energy values, chemical potential, chemical hardness and aromaticity were all performed in order to understand chemical reactivity and thermal stability of these novel quasi‐metallofullerenes. Moreover, the donor‐acceptor properties of the quasi‐metallofullerenes systems compared to the bare quasi‐fullerene cages are also analyzed. Finally, to understand the effect of temperature at which quasi‐fullerenes could be subjected to, ab initio molecular dynamics (MD) was also performed. The main conclusion of this report is that small quasi‐fullerenes are capable of encapsulating trimetallic nitride clusters, and that the donor‐acceptor properties are enhanced due to the presence of clusters.

Dual Stabilization of a Tri‐Metallofullerene Radical Er3@C80: Exohedral Derivatization and Endohedral Three‐Center Bonding

“…The availability of M 3 @C 80 derivatives opens avenues for future investigations into interactions among metal atoms, such as magnetic coupling, within fullerene cages. [30,33]…”

“…[29] Some theoretical works have explored the ability of small carbon cages and fullerenes (C 20 , C 28 , C 36 , C 44 ) to form endohedral compounds using transition metal atoms and trimetallic nitrides. [30][31][32][33][34][35] Several reports have been published on tri-metallofullerenes, including Er 3 @C 74 , Y 3 @C 80 , SM 3 @C 80 , Tm 3 @C 80 , and others. [36][37][38][39][40][41] Popov et al have proposed the existence of a pseudo atom in the center of the Y 3 @C 80 molecule, which mimics the N atom in Y 3 N@C 80 .…”

“…It has been discovered that derivatives of DY 2 @C 80 exhibit intriguing single molecule magnetism behavior [29] . Some theoretical works have explored the ability of small carbon cages and fullerenes (C 20 , C 28 , C 36 , C 44 ) to form endohedral compounds using transition metal atoms and trimetallic nitrides [30–35] …”

C36and C35E (E=N and B) Fullerenes as Potential Nanovehicles for Neuroprotective Drugs: A Comparative DFT Study

“…They also interact with metal atoms and clusters inside, on the surface or outside the carbon cage. [36][37][38][39][40][41][42][43][44][45] In general, these systems have been proposed for a variety of uses, including optoelectronic materials, photovoltaic devices and biological applications. [46][47][48][49][50] Regarding the latter, carbon-based materials have been used because of their antiviral activity, enzyme inhibition properties, DNA cleavage potential, biomedical imaging, photodynamic therapy and lately as possible drug delivery vehicles for HIV, cancer, hepatitis and treatment for neurodegenerative disorders.…”

Cn and Cn‐1B Fullerenes as Potential Nanovehicles for Piribedil Neuroprotective Drug (n=20, 36 and 60)

“…discovered the buckminsterfullerene in 1985, scientific research involving the study of fullerene‐based materials has intensified, because of their useful chemical, physical and biological characteristics. Fullerenes represent complex and diverse molecular systems, whose potential has been studied in many contexts, due to their capacity for encapsulating atoms or molecules (endofullerenes), for interacting or binding to different compounds (exofullerenes), for exchanging one or many carbon atoms with other elements (heterofullerenes) and for interacting with metal atoms and clusters inside, on the surface or outside the hollow carbon cage (metalofullerenes) . Besides being used as photovoltaic devices and optoelectronic materials, fullerenes have been found to be extremely versatile in biological applications .…”