A molecular dynamics study on the structural and electronic properties of two-dimensional icosahedral B12 cluster based structures*

Our previous study on one-dimensional icosahedral B12 cluster ($\alpha $-B12) based chain [Bulletin of APS Annual Meeting, p265 (2013)] and ring structures has prompted us to study the two-dimensional (2D) $\alpha $-B12 based structures. Recently, we have carried out a systematic molecular dynamics study on the structural stabilities and electronic properties of the 2D $\alpha $-B12 based structures using the SCED-LCAO method [PRB 74, 15540 (2006)]. We have considered several types of symmetry for these 2D structures such as $\delta $3, $\delta $4, $\delta $6 (flat triangular), and $\alpha $' types. We have found that the optimized structures are energetically in the order of $\delta $6 \textless $\alpha $' \textless $\delta $3 \textless $\delta$4 which is different from the energy order of $\alpha $'\textless $\delta $6 \textless $\delta $4 \textless $\delta $3 found in the 2D boron monolayer sheets [ACS Nano 6, 7443 (2012)]. A detailed discussion of this study will be presented.