The DFT study on the structures and properties of (AgBr)n (n ⩽ 6)

Abstract

The stable structures of (AgBr)_n (n ⩽ 6) are optimized by using density functional method, and the basis set effect is also investigated. Our initial structures are the stable structures of (AgX)_n (X = Cl, Br, I, n ⩽ 6) obtained from the results of genetic algorithm. It is found that the most stable structures of (AgBr)_n are planar rings for n ⩽ 4 and three-dimensional structures for n > 4, with (AgBr)₃ the most stable one. For the ground state structures of (AgBr)_n, the chemical bonds are studied and electronic structures also explored.