| Abstrakt: |
Using UB3LYP/6-31G*(d) density functional level of theory, the structural, electronic, optical and magnetic properties of B 24 N 24 , Li @ B 24 N 24 , Na @ B 24 N 24 and K @ B 24 N 24 cages were studied when M (Li, Na, K) atoms locate at center of B 24 N 24 cage. Results illustrate that the capsulation of M atom in B 24 N 24 cage increases the bond length of B–N. In addition, the stability of M @ B 24 N 24 cages corresponds to size of atomic radius of M atom. B 24 N 24 cage becomes magnetic by the capsulation of the M atom in B 24 N 24 cage. K @ B 24 N 24 and Na @ B 24 N 24 cages have a minimum (0.976 μ B ) and maximum (1.185 μ B ) values of total magnetic moment, respectively. Numerical results show that polarizabilities values of K @ B 24 N 24 and Na @ B 24 N 24 molecules are about 1.6 times bigger than that of B 24 N 24 molecule. [ABSTRACT FROM AUTHOR] |
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