Structure and electronic properties of Na-doped adamantane crystals

Abstract

Structural and electronic properties of solid adamantane in a FCC lattice form have been investigated using density functional theory (DFT). One, two, three and four tertiary hydrogen atoms have been substituted with Na to form C₁₀H_16-nNa_n. Although, pristine adamantane shows a wide band gap and can be categorized as an insulator but, it is shown that under Na doping process, the band gap reduces and finally it become semi metallic or metallic. The same scenario in gas phase has been calculated and the results are compared with the lattice phase.