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Title: Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging

Experimental atomic force microscopy (AFM) studies have reported distinct features in regions with little electron density for various organic systems. These unexpected features have been proposed to be a direct visualization of intermolecular hydrogen bonding. Here, we apply a computational method using ab initio real-space pseudopotentials along with a scheme to account for tip tilting to simulate AFM images of the 8-hydroxyquinoline dimer and related systems to develop an understanding of the imaging mechanism for hydrogen bonds. We find that contrast for the observed “hydrogen bond” feature comes not from the electrostatic character of the bonds themselves but rather from repulsive tip tilting induced by neighboring electron-rich atoms.
Authors:
 [1] ;  [2] ;  [3] ;  [2]
  1. Univ. of Texas, Austin, TX (United States). Dept. of Chemical Engineering
  2. Univ. of Texas, Austin, TX (United States). Center for Computational Materials, Inst. for Computational Engineering and Sciences
  3. Yale Univ., New Haven, CT (United States). Dept. of Applied Physics
Publication Date:
Grant/Contract Number:
FG02-06ER46286; SC0008877
Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 108; Journal Issue: 19; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Research Org:
Univ. of Texas, Austin, TX (United States)
Sponsoring Org:
USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR) (SC-21). Scientific Discovery through Advanced Computing (SciDAC)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1471069
Alternate Identifier(s):
OSTI ID: 1252114

Lee, Alex J., Sakai, Yuki, Kim, Minjung, and Chelikowsky, James R.. Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging. United States: N. p., Web. doi:10.1063/1.4948600.
Lee, Alex J., Sakai, Yuki, Kim, Minjung, & Chelikowsky, James R.. Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging. United States. doi:10.1063/1.4948600.
Lee, Alex J., Sakai, Yuki, Kim, Minjung, and Chelikowsky, James R.. 2016. "Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging". United States. doi:10.1063/1.4948600. https://www.osti.gov/servlets/purl/1471069.
@article{osti_1471069,
title = {Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging},
author = {Lee, Alex J. and Sakai, Yuki and Kim, Minjung and Chelikowsky, James R.},
abstractNote = {Experimental atomic force microscopy (AFM) studies have reported distinct features in regions with little electron density for various organic systems. These unexpected features have been proposed to be a direct visualization of intermolecular hydrogen bonding. Here, we apply a computational method using ab initio real-space pseudopotentials along with a scheme to account for tip tilting to simulate AFM images of the 8-hydroxyquinoline dimer and related systems to develop an understanding of the imaging mechanism for hydrogen bonds. We find that contrast for the observed “hydrogen bond” feature comes not from the electrostatic character of the bonds themselves but rather from repulsive tip tilting induced by neighboring electron-rich atoms.},
doi = {10.1063/1.4948600},
journal = {Applied Physics Letters},
number = 19,
volume = 108,
place = {United States},
year = {2016},
month = {5}
}