Characterization of one-dimensional molecular chains of 4,4'-biphenyl diisocyanide on Au(111) by scanning tunneling microscopy

The Journal of Chemical Physics
Jing ZhouMichael G White

Abstract

The morphology and electronic structure of vapor deposited 4,4'-biphenyldiisocyanide (BPDI) on a Au(111) surface were investigated using variable-temperature scanning tunneling microscopy. When deposited at room temperature, BPDI molecules form one-dimensional molecular chains similar to that recently observed for the structurally related 1,4-phenyl diisocyanide (PDI). Compared to PDI, the longer periodicity for the BPDI molecular chains is consistent with the addition of a second phenyl ring and supports a structural model in which the BPDI molecules lie parallel to the surface and interconnected by Au-adatoms. The molecular chains are mostly aligned along the 11̄0 direction of the Au(111) substrate, but exhibit frequent changes in angle that are consistent with directions between fcc and hcp three-fold hollow sites. Dispersion-corrected density functional theory calculations for one-dimensional chains of BPDI molecules bound end-to-end via their isocyanide groups to Au-adatoms reproduce the observed periodicity of the chains and show that this morphology is energetically favored over upright binding with one free -NC group. The spatially resolved conductance (dI/dV) map for BPDI on Au(111) exhibits a feature centered at -0.67...Continue Reading

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Citations

May 6, 2019·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Linghao YanPeter Liljeroth

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