Highly oxidized U(vi) within the smallest fullerene: gas-phase synthesis and computational study of boron-doped U@C₂₇B

Abstract

The smallest borafullerene U@C27B has been synthesized using a laser vaporization cluster source and detected as the most abundant species in the U@C2n-1B family. Density functional theory (DFT) calculations show...

Are U–U Bonds Inside Fullerenes Really Unwilling Bonds?

“…Finally, we would like to comment on the peculiar, and rather intense, peak found in the mass spectrum of Figure a at around 800 m / z , with two uranium and an odd number of carbon atoms, U 2 C 27 . Due to the limited size of the C 28 cage, only one U atom fits inside of it. , Therefore, this bizarre species, which remains out of the scope of the present article, could be speculated to be U@C 27 U, similar to the recently detected U@C 27 B …”

“…Due to the limited size of the C 28 cage, only one U atom fits inside of it. 42,43 Therefore, this bizarre species, which remains out of the scope of the present article, could be speculated to be U@C 27 U, similar to the recently detected U@C 27 B. 43 To identify the limits of fullerene structures to enclose two U atoms inside, we have first studied by DFT methods the smallest stable U 2 @C 2n EMFs.…”

The smallest endohedral borafullerene: structural isomerization, electronic properties, aromaticity and reactivity of U@C27B

“…37,38 Following the classification of EMFs, they include mono-EMAFs M@C 81 N (M = La, Dy), [39][40][41] di-EMAFs M 2 @C 79 N (M = Y, La, Gd, Tb, Dy), 39,[42][43][44][45] Y 2 @C 81 N, 46 and the cluster azafullerene La 3 N@C 79 N. 47 Notably, a series of endohedral metalloborafullerenes (EMBFs) U@C 2n−1 B (2n − 1 = 27-59) were recently synthesized by laser vaporization of boron powder and UO 2 incorporated graphite under an inert atmosphere of helium and detected in the mass spectrum as corresponding monocations. 48 Interestingly, the most abundant one among them is U@C 27 B, which features simultaneous uranium encapsulation and boron substitution of the smallest stable fullerene (C 28 ) reported in experiments thus far. [49][50][51] Unfortunately, it is worth noting that the exact heteroatom position in borafullerenes/azafullerenes cannot be unambiguously determined by the popular single-crystal X-ray diffraction due to the very similar atomic size and scattering factor of B, C and N. 42 Thus, density functional theory (DFT) calculated relative energies of different doping isomers at T = 0 K are needed to help assign their possible positions in the above EMAFs/ EMBF experiments.…”

Adsorption of proteinogenic amino acid on Al‐ and C‐doped boron nitride nanotube (BNNT)

“…For the interaction investigation of the named systems, the Bader's quantum theory of atom in molecule (QTAIM) analysis [82,83] was used. By specifying specific parameters, it specifies the type of intermolecular interactions appearing in the investigated modeled systems.…”