Stuffed Cage Structures and Properties of Neutral and Charged Au Nanocluster.

Taking Au as a prototype, hollow cages with different arrangements and those stuffed by a different number of atoms have been studied by using the scalar relativistic density functional theory. The global minimum structures of Au ( i = 0, ±1) are found to exhibit low symmetry core-shell structures: Au and Au feature a four-atom tetrahedral core and Au possesses a six-atom octahedron core. For the neutral Au, the tube-like structure has the highest chemical stability. The obtained information forms the basis for future chemisorption studies to unravel the catalytic effects of gold nanoparticles. [ABSTRACT FROM AUTHOR]