Buckyballs under Pressure

DFT-D3 study of two-dimensional polymerization of C60 crystal under high pressure

“…According to the literature, covalent bonds between C 60 moieties are formed by [2 + 2] cycloaddition reactions. 1,[4][5][6][7] The present calculations also follow this reaction.…”

“…Various polymerized C 60 crystals and related materials have been reported. These materials can be classified on the basis of their preparation processes such as light irradiation, [1][2][3] highpressure and high-temperature treatment, [4][5][6][7] use of extrinsic dopants, 8,9) and their combinations. [10][11][12][13][14][15][16] From a structural point of view, C 60 forms dimers via covalent bonding and higher-dimensional polymers, which are bound in one dimension (1D), 2D and 3D.…”

“…[10][11][12][13][14][15][16] From a structural point of view, C 60 forms dimers via covalent bonding and higher-dimensional polymers, which are bound in one dimension (1D), 2D and 3D. 4,6,7) They have several crystal structures with different bonding orientations. The details of the electronic and crystal structures were investigated using theoretical calculations.…”

Mechanism of formation of the superhard disordered graphite-like phase from fullerite C60 under pressure

“…The attempts to classify numerous carbon phases prepared from C 60 under pressure and to systematize their properties can be found in several reviews [21][22][23][24][25], but some of those carbon phases are of special interest as being potentially promising for practical application [25]. Among them, there is the disordered graphite-like carbon phase (DGCP) [4,[8][9][10][11][12] which combines rather low, typical for graphite, density 1.9-2.3 g cm −3 [8-12, 22, 25], very high Vicker's hardness 10-40 GPa [9-11, 22, 24, 25], superelastic recovery [11] and semimetallic resistivity [11,24].…”

Cycloadditions

“…Although photopolymerization of C 60 films initiated a series of studies, resulting in the discovery of various fullerene polymers, the structure of phototransformed C 60 is still unclear [364]. Soon after the phototransformation experiments, further methods of polymerization were employed [365][366][367]. Soon after the phototransformation experiments, further methods of polymerization were employed [365][366][367].…”