Adsorption of a single Pt atom on graphene [electronic resource] : spin crossing between physisorbed triplet and chemisorbed singlet states.
Saved in:
| Online Access: |
Full Text (via OSTI) |
|---|---|
| Corporate Author: | |
| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Argonne, Ill. : Oak Ridge, Tenn. :
Argonne National Laboratory ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2021.
|
| Subjects: |
| Abstract: | Diffusion Monte Carlo (DMC) calculations have been performed to study the adsorption of a single Pt atom on pristine graphene. In this work, we obtain the adsorption energy curves of a single Pt atom adsorbed at three different adsorption sites (bridge, on-top, hollow) as functions of the vertical distance from a graphene surface for both spin singlet and triplet states. The bridge-site adsorption in a singlet spin state is found to be energetically most stable, which is consistent with previous theoretical predictions. As the Pt atom moves away from a graphene surface, spin triplet states are favored over spin singlet states for all three adsorption sites, reflecting that the ground state of an isolated Pt atom is in a spin triplet state. Furthermore, our DMC calculations reveal local-minimum features in the triplet region which is understood to be due to van der Waals interaction between the Pt atom and graphene. This provides a comprehensive understanding for a spin crossing from a physisorbed triplet state to a chemisorbed singlet state in the adsorption process of a single Pt atom on graphene. |
|---|---|
| Item Description: | Published through Scitech Connect. 09/21/2021. "Journal ID: ISSN 1463-9076." "Other: 172165." Ahn, Jeonghwan ; Hong, Iuegyun ; Lee, Gwangyoung ; Shin, Hyeondeok ; Benali, Anouar ; Kwon, Yongkyung ; Korea Institute of Science and Technology (KIST) USDOE. |
| Physical Description: | Size: p. 22147-22154 : digital, PDF file. |