Opto-electronic properties of adamantane and hydrogen-terminated sila- and germa-adamantane: A comparative study

We present the opto-electronic properties of adamantane (C10H16) compared to hydrogen-terminated sila- and germa-adamantane (Si10H16 and Ge10H16) as calculated by the density functional theory. We have shown that the electronic properties of adamantane in comparison to sila- and germa-adamantane are more affected by hydrogen atoms. Our calculations show that the electron affinity of C10H16 is negative, while those of Si10H16 and Ge10H16 are positive. Electronic properties and optical gaps resulting from hybrid functionals are in close agreement with quantum Monte Carlo results. (C) 2009 Elsevier B.V. All rights reserved.