To Bend or Not to Bend, the Dilemma of Multiple Bonds

03 May 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The manuscript addresses the issue of the structural distortions occurring at multiple bonds between high main group elements, focusing on group 14. These distortions are known as trans-bending in silenes, disilenes and higher group analogues, and buckling in 2D materials likes silicene and germanene. A simple but correlated \sigma + \pi model is developed and validated with first-principles calculations, and used to explain the different behaviour of second- and higher- row elements.

Keywords

trans-bending
buckling
Heitler-London correlation
Hubbard model
DFT+U

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