Abstract
Endohedral derivatives of B16N16 nanocage (M@B16N16, M = Li+, Na+, K+, Mg2+, Ne, O2−, S2−, F−, Cl−) and its iso-electronic fullerne M@C32 have been employed to investigate the relation between the trapped atom/ion and electrophilicity of the B16N16 and C32 nanocages. The electrophilicity index, ω, of these endohedral nanocages has been evaluated from the ionization potential and the electron affinity computed by vertical ionization/affinity at the B3LYP/6-311++G(df,pd) level. Obtained results illustrate that the nature of trapped atom/ion affects HOMO-LUMO band gap, global electrophilicity indices and reactivity of B16N16 and C32 nanocages. Encapsulation B16N16 with different atom/ions may be a possible method for modifying HOMO-LUMO energy gap, electrophilicity and so chemical characteristics of and C32 nanocages.
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