The density functional calculations of InnSbnInnSbn clusters (n⩽16n⩽16)

The density functional calculation with the generalized gradient approximation is applied to study the structural, electronic and vibrational properties of InnSbnInnSbn clusters up to n=16n=16. A family of fullerene-like InnSbnInnSbn clusters with n=9–16n=9–16 is found. Meanwhile In5Sb5In5Sb5 and In12Sb12In12Sb12 show obvious magic-number behavior. We also discuss the size dependence of binding energies, gap between highest-occupied and lowest-unoccupied molecular orbitals, second-difference of total energies, electron affinities, ionization potential, Mulliken charges, and the IR spectra of InnSbnInnSbn clusters.