Abstract
In the present work theoretical encapsulation of tetrahedral cluster of cadmium sulphide within polyvinyl alcohol (PVA) chains has been studied. Density of states, binding energy and optical properties are calculated using density functional theory (DFT) as implemented in SIESTA code with local density approximation (LDA) functionals. We observe that PVA chains strongly interact with [Cd-4(SH)(10)](2-) cluster through -OH groups and results in broadening of the band gap. Absorption spectrum of hybrid structure is also computed which is comparable to experimental results.