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

Abstract

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.

Authors:
 [1];  [1]; ORCiD logo [1]
  1. Univ. of Texas, Austin, TX (United States)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Texas, Austin, TX (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); Welch Foundation
OSTI Identifier:
1577528
Grant/Contract Number:  
FG02-06ER46286; F-1837
Resource Type:
Accepted Manuscript
Journal Name:
Nano Letters
Additional Journal Information:
Journal Volume: 19; Journal Issue: 8; Journal ID: ISSN 1530-6984
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
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

Citation Formats

Fan, Dingxin, Sakai, Yuki, and Chelikowsky, James R. Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy. United States: N. p., 2019. Web. doi:10.1021/acs.nanolett.9b02097.
Fan, Dingxin, Sakai, Yuki, & Chelikowsky, James R. Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy. United States. doi:10.1021/acs.nanolett.9b02097.
Fan, Dingxin, Sakai, Yuki, and Chelikowsky, James R. Thu . "Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy". United States. doi:10.1021/acs.nanolett.9b02097. https://www.osti.gov/servlets/purl/1577528.
@article{osti_1577528,
title = {Discrimination of Bond Order in Organic Molecules Using Noncontact Atomic Force Microscopy},
author = {Fan, Dingxin and Sakai, Yuki and Chelikowsky, James R.},
abstractNote = {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.},
doi = {10.1021/acs.nanolett.9b02097},
journal = {Nano Letters},
number = 8,
volume = 19,
place = {United States},
year = {2019},
month = {7}
}

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Works referencing / citing this record:

Simulating noncontact atomic force microscopy images
journal, November 2019