Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session G00: Poster Session I (2pm- 5pm CST)
2:00 PM,
Tuesday, March 15, 2022
Room: McCormick Place Exhibit Hall F1
Abstract: G00.00318 : "Vanadyl phthalocyanine: A computational study of a molecular scaffold for long-lived molecular spin states on surfaces"
Presenter:
Maria C Urdaniz
(Ewha Woman's Univ)
Authors:
Maria C Urdaniz
(Ewha Woman's Univ)
Maria C Urdaniz
(Ewha Woman's Univ)
Young Namgoong
(Ewha Woman's Univ)
Andreas J Heinrich
(Ewha Woman's Univ)
Christoph Wolf
(EWHA Woman's Univ)
In this work, we used Vanadyl phthalocyanine (VOPc) as localized spin, a well-known spin = 1/2 molecule with long coherence times up to one microsecond in its crystalline form. The non-magnetic Titanyl phthalocyanine (TiOPc) is used as a buffer layer from the metal. We discuss the results of the electronic, structural, and magnetic properties of VOPc absorbed on TiOPc/Ag(100) by employing density functional theory, focusing on the role of TiOpc monolayer.
Different levels of complexity were employed for the approximation of the exchange-correlation functional (GGA, HSE) as well as Hubbard-U corrected GGA (GGA+U). Each component of the system was first individually characterized and compared with the experimental data.
We found that TiOPc is an effective buffer layer, preserving vacuum-like electronic structure of VOPc. We present compelling arguments for using TiOPc as self-assembling templates with long-range order for adsorbed VOPc molecules. In conclusion, this work shows that the TiOPc/VOPc system is a potential candidate for long-lived molecular spin states on surfaces.
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