O- and OH-passivation on silicene edges are energetically favorable over H-passivation.
Different from the resistence of π-bonds saturation on silicene surface, the oxidation on silicene edges is much easier due to the stronger chemical reactivity of σ-bonds.
Counting the two new “atom-chains” formed between neighboring OHs on ASiNR-OH edges, the band gaps of O- and OH-functionalized ASiNRs follow the same hierarchy of class="mathmlsrc">class="formulatext stixSupport mathImg" data-mathURL="/science?_ob=MathURL&_method=retrieve&_eid=1-s2.0-S1386947715303404&_mathId=si0001.gif&_user=111111111&_pii=S1386947715303404&_rdoc=1&_issn=13869477&md5=1c24b712388132e15e60084baba1ac40" title="Click to view the MathML source">Δ3p>Δ3p−1>Δ3p−2class="mathContainer hidden">class="mathCode">.