Peculiarities of the decoration of carbon nanotubes with transition metal atoms

Interaction of scandium and titanium atoms with a carbon surface containing five- and seven-membered rings

“…Scandium (Sc) and titanium (Ti) atoms were individually located over both the first and second rings, and the transition of each of these atoms between this pair of rings was considered. The choice of this arrangement of metal atoms is caused by previous study [12], where it was shown that the bind ing of Sc and Ti atoms over the centers of hexagons is energetically preferable than carbon-carbon bonds. Since the main aim is to study carbon surfaces and we dealt with their cluster models, each of the indicated ring pairs was additionally surrounded by one layer of carbon atoms in order to take into account the effect of neighboring atoms on the key part with which the interaction of scandium and titanium atoms was con sidered.…”

“…Our previous studies [11,12] showed that the for mation of the uniform transition metal coating of car bon nanotubes is a difficult problem mainly because of their aggregation with the formation of metal clusters. This is due to the high energy of the interaction between these atoms and low potential barriers of their displacement along the surface.…”

Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

“…Also theoretically, a multitude of carbons are considered, among them carbon nanotubes [9,10], pillared graphene [11], sandwiched graphene-fullerene composite [12], or nanohorns and nanocones [13]. There are also attempts to improve the adsorption properties of carbon-based materials using dopants, e.g., metal atoms [14][15][16]. Recently, a new carbon-based material was reported, Penta-Octa-Penta graphene, or POP-graphene [17], sometimes also referred to as Octa-Penta-Graphene (OPG) [18].…”

Molecular hydrogen sorption capacity of D -shwarzites

“…Carbon nanostructures have been considered as promising materials for molecular hydrogen storage for more than 20 years [1][2][3][4][5][6][7][8]. Thousands of works have been published regarding carbon allotropes, namely, carbon nanotubes (CNT) [9][10][11][12][13][14][15], fullerenes [16][17], their metal complexes [18][19][20][21][22][23][24][25][26], nanoporous carbon [27][28][29][30][31][32][33][34][35][36][37] and other carbon structures as materials for hydrogen power engineering.…”