Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session N31: Advances in scanned probe microscopy
11:30 AM–1:42 PM,
Wednesday, March 16, 2022
Room: McCormick Place W-192A
Sponsoring
Unit:
GIMS
Chair: Chris Jacobsen, Argonne Lab/Northwestern U
Abstract: N31.00005 : Using functionalized tips mounted on noncontact atomic force microscope to break chemical bonds within molecules – a computational perspective*
12:18 PM–12:30 PM
Presenter:
Dingxin Fan
(University of Texas at Austin)
Authors:
Dingxin Fan
(University of Texas at Austin)
James R Chelikowsky
(University of Texas at Austin)
In a joint experimental-theoretical work, we report the details of a single dative bond breaking process using nc-AFM. The dative bond between carbon monoxide (CO) and ferrous phthalocyanine (FePc) is ruptured via mechanical forces applied by AFM tips. We employ real-space pseudopotentials constructed within density functional theory code, PARSEC (http://real-space.org/), to simulate nc-AFM images and calculate the intermolecular forces. We find the dative bond between CO and FePc can be ruptured either by an attractive force (Cu tip) of ~150 pN or by a repulsive force (CO tip) of ~220 pN with a significant contribution of shear forces, accompanied by changes of the spin state of the system.
*Work is supported by the Welch Foundation under grant F-1837 and the U.S. Department of Energy under DOE/DE-FG02-06ER46286. Computational resources were provided by the National Energy Research Scientific Computing (NERSC) and the Texas Advanced Computing Center (TACC).
Follow Us |
Engage
Become an APS Member |
My APS
Renew Membership |
Information for |
About APSThe American Physical Society (APS) is a non-profit membership organization working to advance the knowledge of physics. |
© 2024 American Physical Society
| All rights reserved | Terms of Use
| Contact Us
Headquarters
1 Physics Ellipse, College Park, MD 20740-3844
(301) 209-3200
Editorial Office
100 Motor Pkwy, Suite 110, Hauppauge, NY 11788
(631) 591-4000
Office of Public Affairs
529 14th St NW, Suite 1050, Washington, D.C. 20045-2001
(202) 662-8700