Data from: Determining structural and chemical heterogeneities of surface species at the single-bond limit

The structure determination of surface species has long been a challenge
because of their rich chemical heterogeneities. Modern tip-based
microscopic techniques can resolve heterogeneities from their distinct
electronic, geometric, and vibrational properties at the single-molecule
level but with limited interpretation from each. Here, we combined
scanning tunneling microscopy (STM), noncontact atomic force microscopy
(AFM), and tip-enhanced Raman scattering (TERS) to characterize an assumed
inactive system, pentacene on the Ag(110) surface. This enabled us to
unambiguously correlate the structural and chemical heterogeneities of
three pentacene-derivative species through specific carbon-hydrogen bond
breaking. The joint STM-AFM-TERS strategy provides a comprehensive
solution for determining chemical structures that are widely present in
surface catalysis, on-surface synthesis, and twodimensional materials.