Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy.

摘要: Noncontact atomic force microscopy (nc-AFM) with a CO-functionalized tip can image submolecular structures through high-resolution images the possibility of discriminating bond order. We employ real-space pseudopotential calculations to simulate nc-AFM molecules containing double (dibenzo(cd,n)naphtho(3,2,1,8-pqra)perylene (DBNP), hexabenzo(bc,ef,hi,kl,no,qr)coronene (HBC)) and triple (1,2-bis[2-(2-ethynylphenyl)ethynyl]-benzene (BEEB), 6-phenylhexa-1,3,5-triynylbenzene (PHTB)) bonds. find (1) bonds be unambiguously distinguished from other interatomic interactions based on characteristic (2) degree character directly determined image. propose that large lateral forces acting may induce specific distortions in cases DBNP BEEB.