Mechanical and electronic properties of C60 under structure distortion studied with density functional theory

Mechanical and electronic properties of endofullerene Ne@C60studied via structure distortions

“…B3PW91 method is chosen in this work is due to a comparative study [63,64] in geometry optimizations on all of the first and second row inorganic molecules collected in the CRC Handbook of Chemistry and Physics [65], where the method reproduces the molecular structures systematically better than some other methods at the same basis sets. The theoretical level, B3PW91/6-31G [58,66], employed in the current work is the same as that in Refs [1,2] on C 60 and 704…”

“…Similar to previous work [1,2], this work includes a direct density functional theory (DFT) study of Ne@C 60 . This work also set a neon atom at the centre of C 60 and optimized the structure of all of the distorted structures realized by modification of the redundant coordinates of the interested atoms, edges or planes.…”

“…As has been presented in the study of C 60 and He@C 60 [1,2], the discovery of buckminsterfullerene [3] and carbon nanotubes [4][5][6] encouraged a broad interest in the study of carbon-based nanocage structures, such as nanotubes [4][5][6], fullerene clusters [7][8][9][10][11][12], nanocapsules [13,14], nanopolyhedra [15], cones [16,17], cubes [18], polyhedra spheres [19] and carbon onions [20]. These structures have been considered as important building blocks for nanotechnology [21,22].…”

“…Our previous work shows that the compressed strength of C 60 cage is enhanced if He atom is doped into the buckminsterfullerene [2]. Both C 60 [1] and He@C 60 exhibit interesting electric property changes if an external force is applied to the endohedral structure.…”

Transition metal and nitrogen doped carbon nanostructures

“…In these four capsules, the Ni coordination is pseudo square-planar [63]. For comparison, the ground states of pure carbon fullerenes C 20 and C 60 in the I h symmetry are singlet [119,120]. The ground state of C 36 in D 6h is triplet [121,122].…”