<i>Ab Initio</i>Molecular Dynamics Simulations for Collision between<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msubsup><mml:mrow><mml:mi>C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow><mml:mrow><mml:mspace/><mml:mo>−</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math>and Alkali-Metal Ions: A Possibility of Li@<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi></mml:mrow><mml:mrow><mml:mn>60</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Collisions between ${\mathrm{C}}_{60}^{\phantom{\rule{0ex}{0ex}}\ensuremath{-}}$ and alkali-metal ion are investigated by an ab initio molecular dynamics simulation at 1000 K. When ${\mathrm{Li}}^{+}$ with kinetic energy $\ensuremath{\sim}5\mathrm{eV}$ hits the center of a six-membered ring of ${\mathrm{C}}_{60}^{\phantom{\rule{0ex}{0ex}}\ensuremath{-}}$, Li@${\mathrm{C}}_{60}$ is created. If either the kinetic energy is lower or the collision occurs off center, the ${\mathrm{Li}}^{+}$ ion stays outside, and ${\mathrm{C}}_{60}$ is deformed by the shock. In some cases, several bonds of ${\mathrm{C}}_{60}$ break after the bombardment; this may make the insertion of alkali-metal ion easier.

Перевод пока недоступен