Equilibrium Parameters of Bilayer Graphene Filled with Fullerene C60 Molecules

Ab Initio Study of Structural, Electronic and Magnetic Properties of TM&(B@C60) (TM = V, Cr) Sandwich Clusters and Infinite Molecular Wires

“…On the contrary, the η 5 coordinated configuration is energetically more stable for Cr&(B@C 60 ) 2 , with approximately 0.50 eV less energy. For V&(B@C 60 ) 2 and Cr&(B@C 60 ) 2 , the distances of TM atoms from the mass center of the faced C n ring (n = 5, 6) (d TM-C60 ) to the nearest carbon rings are in the range of 1.73-2.00 Å (see Table 1), which are a bit larger than those in the TM-Bz (1.70 Å) [44], TM-Cp (1.72 Å-1.81 Å) [15] and TM-C 60 (1.75 Å) [6] sandwich compounds. In the compounds, the d TM-C60 s in η 5 coordinated systems are longer than those in the η 6 coordinated ones by around 0.21~0.28 Å.…”

“…Since the discovery of C 60 in 1985 [1,2], various fullerenes and their derivatives have attracted great attention due to their extraordinary stability and unique chemical and physical properties [3][4][5][6][7]. Particularly, versatile polygons, such as pentagons and hexagons, in fullerenes enabled them to be potential ligands bonding in external metal elements.…”