The history of electronic structure calculations on the endohedral complexes of fullerenes is reviewed. First, the long road to the isolation of new allotropes of carbon that commenced with the seminal organic syntheses involving simple inorganic sub...
According to Bader’s quantum theory of atoms in molecules (QTAIM), the simultaneous presence of a bond path and the corresponding bond critical point between any two atoms is both a necessary and sufficient condition for the atoms to be bonded...
Using a fairly structurally flexible and, therefore, very suitable for this type of research, superphane molecule, we demonstrate that the inclusion of a noble gas atom (Ng = He, Ne, Ar, and Kr) inside it and, thus, the formation of the Ng@superphane...
Silicon-doped C60 fullerenes represent a distinctive class of heterofullerenes with tunable structural, electronic, and chemical properties arising from substitutional incorporation of Si atoms into the carbon cage. This review provides a comprehensi...
Superphane, i.e., [2.2.2.2.2.2](1,2,3,4,5,6)cyclophane, is a very convenient molecule in studying the nature of guest⋯host interactions in endohedral complexes. Nevertheless, the presence of as many as six ethylene bridges in the superphane mol...
Gd@C82OxHy endohedral complexes for advanced biomedical applications (computer tomography, cancer treatment, etc.) were synthesized using high-frequency arc plasma discharge through a mixture of graphite and Gd2O3 oxide. The Gd@C82 endohedral complex...
Germanium (Ge) incorporation profoundly modifies the structural and electronic characteristics of carbon fullerenes, giving rise to a diverse landscape of substitutional, exohedral, and endohedral Ge–fullerene architectures. Although experiment...
Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox(OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The...
A considerable potential advantage of manufacturing electric and thermoelectric devices using endohedral metallofullerenes (EMFs) is their ability to accommodate metallic moieties inside their cavities. Published experimental and theoretical works ha...
The main topic of the article is to provide the characteristics of individual intermolecular interactions present between three lantern-like superphanes and the
The in forms of molecular iron maidens are known for their unique ultrashort interaction between the apical hydrogen atom or its small substituent and the surface of the benzene ring. It is generally believed that this forced ultrashort X
C80 is a fullerene species which appears in different isomeric configurations. A general homodesmotic reaction previously designed to study the energy of fullerenes was implemented, in order to analyze the energy of this family of isomers. These resu...
Buckminsterfullerene (C60) has been advocated as a perfect candidate material for the encapsulation and adsorption of a variety of metals and the resultant metallofullerenes have been considered for the use in different scientific, technological and...
Electronic and nonlinear optical properties of endohedral metallofullerenes are presented. The endohedral metallofullerenes contain transition metal encapsulated in inorganic fullerenes X12Y12 (X = B, Al & Y = N, P). The endohedral metallofullere...
Transition-metal-doped boron nanoclusters exhibit unique structures and bonding in chemistry. Using the experimentally observed seashell-like borospherenes C2 B28−/0 and Cs B29− as ligands and based on extensive first-principles theory ca...
The involvement of spin symmetry in the evaluation of zero-field energy levels in polynuclear transition metal and lanthanide complexes facilitates the division of the large-scale Hamiltonian matrix referring to isotropic exchange. This method is bas...
Endohedral metallo-borospherenes M@B40 have received considerable attention since the discovery of B40 in 2014. However, the coordination bonding nature of most of actinide-doped endohedral An@B40 still remains in dispute or unexplored. Extensive and...
The purification of endohedral metallofullerenes by high performance liquid chromatography is very time-consuming and expensive. A number of rapid and inexpensive non-chromatographic methods have thus been developed for large-scale purification of me...
Over the past three decades, carbon nanotubes and fullerenes have become remarkable objects for starting the implementation of new models and technologies in different branches of science. To a great extent, this is defined by the unique electronic a...