Bulletin of the American Physical Society
2023 APS March Meeting
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session B32: Adsorption and Physisorption
11:30 AM–2:30 PM,
Monday, March 6, 2023
Room: Room 224
Sponsoring
Unit:
DCMP
Chair: Harry Smith, University College London
Abstract: B32.00011 : Polarization-induced dipole moments of physisorbed H2
1:30 PM–1:42 PM
Presenter:
Anders Hellman
(Chalmers Univ of Tech)
Author:
Anders Hellman
(Chalmers Univ of Tech)
electron interaction gradually changes from nonlocal to local. We show that density functional theory accurately describes the polarization-induced dipole moments measured for H2 physisorbed on a copper surface. Using a simple dipole model, we conclude that the induced surface dipole is dominated by the charge displacements due to the short-range Pauli repulsion, while the long-range van der Waals attraction only gives a smaller contribution.
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