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

Fan, Dingxin; Sakai, Yuki; Chelikowsky, James R.

doi:10.1021/acs.nanolett.9b02097

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

Journal Article · 25 July 2019 · Nano Letters

DOI: https://doi.org/10.1021/acs.nanolett.9b02097 · OSTI ID:1577528

Fan, Dingxin ^[1]; Sakai, Yuki ^[1];

^[1]

Univ. of Texas, Austin, TX (United States)

Noncontact atomic force microscopy (nc-AFM) with a CO-functionalized tip can image submolecular structures through high-resolution images with the possibility of discriminating bond order. Here, we employ real-space pseudopotential calculations to simulate nc-AFM images of 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. We find (1) triple bonds can be unambiguously distinguished from other interatomic interactions based on a characteristic image and (2) the degree of double bond character can be directly determined from the image. We propose that large lateral forces acting on the tip may induce specific image distortions in the cases of DBNP and BEEB.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Univ. of Texas, Austin, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); Welch Foundation

Grant/Contract Number:: FG02-06ER46286; F-1837

OSTI ID:: 1577528

Journal Information:: Nano Letters, Vol. 19, Issue 8; ISSN 1530-6984

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited By (1)

Simulating noncontact atomic force microscopy images Chelikowsky, James R.; Fan, Dingxin; Lee, Alex J. Physical Review Materials, Vol. 3, Issue 11 https://doi.org/10.1103/physrevmaterials.3.110302	journal	November 2019

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Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
chemistry
science & technology
other topics
materials science
physics
atomic force microscopy
density functional theory
real space
frozen density theory
CO tip
organic chemistry
energy
order
probes
electrical properties
molecules