Electronic structure and bonding of Au on a SiO2 cluster: a nanobullet for tumors.

The binding of gold atoms to a small silica cluster has been studied by using density functional theory with generalized gradient approximation for exchange and correlation. It is shown that gold atoms bind to silicon atoms with dangling bonds and serve as seeds for the growth of Au islands. The large electron affinity of gold causes a significant change in the electronic structure of silica resulting in a substantial reduction in the highest occupied and the lowest unoccupied molecular orbital and the optical gap, thus allowing it to absorb near infrared radiation. This suggests that a small cluster can have a similar functionality in the treatment of cancer as the large size nanoshell, but for a different mechanism.