Adsorption of a silver atom on the surface of Buckyball (C60) was investigated using density functional theory (DFT). The Ag atom tends to occupy the bridge site over C C bond in pentagon–hexagon ring junction with the binding energy of −38.33 kcal mol−1. The capability of destroying S S bond by both a single silver atom and the silver atom adsorbed on C60 was also investigated by DFT calculations using dimethyl disulfide as the molecular model. The results of the natural bond orbital (NBO) and population analysis indicate that the cleavage of the S S bond effectively occurs by the silver atom adsorbed on C60. Since denaturation of disulfide bonds of envelope glycoprotein (gp) 120 is a key step in the prevention of the spread of HIV-1, the development of the proposed study is promised to HIV-1 research field.
