Abstract:Halogen bonds, characterized by directionality, tunability,
hydrophobicity,
and variable sizes, are ideal noncovalent interactions to design and
control the formation of self-assembled nanostructures. The specific
self-assembly cases formed by the halogen-bonding interaction have
been well studied by scanning tunneling microscopy (STM) experiments
and density functional theory (DFT) calculations. However, there is
a lack of systematic theoretical adsorption studies on halogenated
molecules. In this work, the a… Show more
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