caa a22 4500 445303557 CHVBK 20180317142605.0 cr unu---uuuuu 170323e20101001xx s 000 0 eng 10.1007/s12274-010-0032-6 doi (NATIONALLICENCE)springer-10.1007/s12274-010-0032-6 Graphene-like bilayer hexagonal silicon polymorph [Elektronische Daten] [Jaeil Bai, Hideki Tanaka, Xiao Zeng] We present molecular dynamics simulation evidence for a freezing transition from liquid silicon to quasi-two-dimensional (quasi-2D) bilayer silicon in a slit nanopore. This new quasi-2D polymorph of silicon exhibits a bilayer hexagonal structure in which the covalent coordination number of every silicon atom is four. Quantum molecular dynamics simulations show that the stand-alone bilayer silicon (without the confinement) is still stable at 400 K. Electronic band-structure calculations suggest that the bilayer hexagonal silicon is a quasi-2D semimetal, similar to a graphene monolayer, but with an indirect zero band gap. Tsinghua University Press and Springer-Verlag Berlin Heidelberg, 2010 Bilayer hexagonal silicon nationallicence slit pore nationallicence semimetal nationallicence two-dimensional polymorph nationallicence Bai Jaeil Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, 68588, Lincoln, Nebraska, USA aut Tanaka Hideki Department of Chemistry, Okayama University, 700-8530, Okayama, Japan aut Zeng Xiao Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, 68588, Lincoln, Nebraska, USA aut Nano Research Tsinghua Press 3/10(2010-10-01), 694-700 1998-0124 3:10<694 2010 3 12274 https://doi.org/10.1007/s12274-010-0032-6 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s12274-010-0032-6 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Bai Jaeil Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, 68588, Lincoln, Nebraska, USA aut NATIONALLICENCE 700 1- Tanaka Hideki Department of Chemistry, Okayama University, 700-8530, Okayama, Japan aut NATIONALLICENCE 700 1- Zeng Xiao Department of Chemistry and Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, 68588, Lincoln, Nebraska, USA aut NATIONALLICENCE 773 0- Nano Research Tsinghua Press 3/10(2010-10-01), 694-700 1998-0124 3:10<694 2010 3 12274 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer