Abstract
It has been theoretically predicted that the ground state of free-standing silicene has a periodic buckled structure, whose origin is attributed to the puckering distortion on the individual six-member rings. In this work we present a theoretical analysis of the vibronic instability of the ground state of two hexagonal silicene units (decasilanaphthalene molecule) of D2h planar symmetry to the 3D puckered structure with C2h symmetry. Both, the multilevel superposition vibronic model and possible mixing of excited states of different irreducible representations are studied. We show that contrary to the one six-member ring case, for the decasilanaphthalene molecule, the multilevel PJT does not provide a satisfactory explanation for puckering and a proper description is given by a ground state coupling with two quasi-degenerate excited states. Hence a simple extrapolation of the origin of the puckering distortion in silicene from one to n-hexagonal components is not straightforward.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
