TY - GEN

T1 - FULLERENES AND CARBON NANOTUBES AS CONTAINERS FOR STORING ANDTRANSPORTING HYDROGEN

AU - Egorov, N.

PY - 2015

Y1 - 2015

N2 - The process of filling fullerenes and nanotubes with hydrogen using ab initio quantum mechanical methods taking into account all kinds of interaction. It is shown that the short-range forces intermolecular repulsion limits the number of molecules which can be placed in the cavity of fullerenes and nanotubes. The percentage ratio of the mass of all atoms of hydrogen to the mass of carbon fullerene C60 and carbon nanotubes based on it does not exceed 2.6%, which is confirmed by experimental studies. For the fullerene C80 number of molecules in the cavity is increased. The introduction of different substituents to the outer surface of the fullerene has no significant effect on the number of hydrogen molecules inside the cavity.

AB - The process of filling fullerenes and nanotubes with hydrogen using ab initio quantum mechanical methods taking into account all kinds of interaction. It is shown that the short-range forces intermolecular repulsion limits the number of molecules which can be placed in the cavity of fullerenes and nanotubes. The percentage ratio of the mass of all atoms of hydrogen to the mass of carbon fullerene C60 and carbon nanotubes based on it does not exceed 2.6%, which is confirmed by experimental studies. For the fullerene C80 number of molecules in the cavity is increased. The introduction of different substituents to the outer surface of the fullerene has no significant effect on the number of hydrogen molecules inside the cavity.

M3 - Conference contribution

BT - Book of abstracts Hypothesis XI

ER -