The transition metal encapsulated in fullerene-like B 36 cages have been investigated by
using the PBE functional. The Os and Ir atoms severely distort the B 36 clusters, which cause …

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 …

By using density functional theory, we have examined the electronic and spin properties of
endohedral and exohedral B 38 fullerene doped by 3 d transition metal atoms. According to …

The structures, stability and electronic attributes of the TM n@ Si 24 H 24 O 36 (TM= Cu, Ag
and Au, n= 1–8) clusters have been calculated at the PBE level. The results indicate that the …

Relative populations of three energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@ C
88 are computed using the Gibbs energy based on characteristics from density functional …

Transition-metal (TM) can adjust the magnetic properties of ZnS materials which are helpful
to design novel tunable magnetic materials. The configurations, electronic and magnetic …

Using density functional theory (DFT) calculations, we report here recent developments on
the encapsulation of a transition metal (M) atom in boron clusters in the size range of up to …