A systematic computational study of surface reactivity for pure and mono-hydrogenated carbon nanocoes (CNCs) formed from graphene sheets as functions of disclination angle, cone size and hydrogenation sites has been i...A systematic computational study of surface reactivity for pure and mono-hydrogenated carbon nanocoes (CNCs) formed from graphene sheets as functions of disclination angle, cone size and hydrogenation sites has been investigated through density functional (DFT) calculations and at the B3LYP/3-21G level of theory. Five disclination angles (60°, 120°, 180°, 240° and 300°) are applied and at any disclination angle four structures with different sizes are studied. For comparison, pure and mono-hydrogenated boron nitride nanocones (BNNCs) with disclination angles 60°, 120°, 180°, 240° and 300° are also investigated. The hydrogenation is done on three different sites, HS1 (above the first neighbor atom of the apex atoms), HS2 (above one atom of the apex atoms) and HS3 (above one atom far from the apex atoms). Our calculations show that the highest surface reactivity for pure CNCs and BNNCs at disclination angles 60°, 180° and 300° is 23.50 Debye for B41N49H10 cone and at disclination angles 120° and 240° is 15.30 Debye for C94H14 cone. For mono-hydrogenated CNCs, the highest surface reactivity is 22.17 Debye for C90H10-HS3 cone at angle 300° and for mono-hydrogenated BNNCs the highest surface reactivity is 28.97 Debye for B41N49H10-HS1 cone when the hydrogen atom is adsorbed on boron atom at cone angle 240°.展开更多
文摘A systematic computational study of surface reactivity for pure and mono-hydrogenated carbon nanocoes (CNCs) formed from graphene sheets as functions of disclination angle, cone size and hydrogenation sites has been investigated through density functional (DFT) calculations and at the B3LYP/3-21G level of theory. Five disclination angles (60°, 120°, 180°, 240° and 300°) are applied and at any disclination angle four structures with different sizes are studied. For comparison, pure and mono-hydrogenated boron nitride nanocones (BNNCs) with disclination angles 60°, 120°, 180°, 240° and 300° are also investigated. The hydrogenation is done on three different sites, HS1 (above the first neighbor atom of the apex atoms), HS2 (above one atom of the apex atoms) and HS3 (above one atom far from the apex atoms). Our calculations show that the highest surface reactivity for pure CNCs and BNNCs at disclination angles 60°, 180° and 300° is 23.50 Debye for B41N49H10 cone and at disclination angles 120° and 240° is 15.30 Debye for C94H14 cone. For mono-hydrogenated CNCs, the highest surface reactivity is 22.17 Debye for C90H10-HS3 cone at angle 300° and for mono-hydrogenated BNNCs the highest surface reactivity is 28.97 Debye for B41N49H10-HS1 cone when the hydrogen atom is adsorbed on boron atom at cone angle 240°.
