Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 21, Issue 50, Pages 18454-18460Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201503375
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Funding
- CSIR India
- DST
- BRNS
- INSA
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Topochemical transformations of layered materials CaX, (X =Si, Ge) are the method of choice for the high-yield synthesis of pristine, defect free two-dimensional systems silicane and germanane, which have advanced electronic properties. Based on solid-state dispersion-corrected calculations, mechanisms for such transformations are elucidated that provide an in-depth understanding of phase transition in these layered materials. While formation of such layered materials is highly favorable for silicane and germanane, a barrier of 1.2 eV in the case of graphane precludes its synthesis from CaC2, topochemically. The energy penalty required for distorting linear acetylene into a trans-bent geometry accounts for this barrier. In contrast it is highly favorable in the heavier analogues, resulting in barrierless topochemical generation of silicane and germanane. Photochemical generation of the trans-bent structure of acetylene in its first excited state (Si) can directly generate graphane through a barrierless condensation. Unlike the buckled structure of silicene, the phase -h of CaSi2 with perfectly planar silicene layers exhibits the Dirac cones at the high symmetry points K and H. Interestingly, topochemical acidification of the cubic phase of calcium carbide is predicted to generate the previously elusive platonic hydrocarbon, tetrahedrane.
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