���f�I�[�������ƒN���X�^�|���f��C₅₄H₁₈�ɂ�����Li⁺�C�I���̈��艻�T�C�g��UHF/AM1�G�l���M�|���z�@�Ō��肵���B�o���N�ɂ���2��ނ̈��艻�T�C�gA,B�ɂ���Li⁺�C�I����800K�ɂ�����M�U���g���W�F�N�g���|��direct MO dynamics�v�Z�ŋ��߂��B�T�C�gA�̓T�C�gB���2 0kcal/mol����ł���BLi⁺�C�I���̓T�C�gA����N���X�^�|�O�����g�U���A�Ăуo���N�̓����ȃT�C�g�֓���B�T�C�gB����͎��ӕ��̃R�|�i�|�ɂ���s����T�C�g�֊g�U����B

Using the hydrogen terminated planar cluster model C₅₄H₁₈,the stabilization site of Li⁺ ion was determined by the UHF/AM1 energy gradient method. For the Li⁺ ions stabilized at two sites in the bulk,thermal vibration trajectories were simulated at 800 K using the direct molecular dynamics procedure. The diffusion path was examined for each Li⁺ ion and the diffusivity was also approximated.