First-principles study of surface structure estimation in $L1_0$-FePd(001)/graphene heterojunction
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arXiv
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| Autori principali: | , , , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866915183940599808 |
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| author | Endo, Ryusuke Matsumoto, Naohiro Vergara, Samuel Kobayashi, Masaki Shinya, Hikari Naganuma, Hiroshi Ono, Tomoya Uemoto, Mitsuharu |
| author_facet | Endo, Ryusuke Matsumoto, Naohiro Vergara, Samuel Kobayashi, Masaki Shinya, Hikari Naganuma, Hiroshi Ono, Tomoya Uemoto, Mitsuharu |
| contents | In this paper, we present a theoretical and computational investigations of the atomic scale structure of the heterointerface formed between the (001) surface of $L1_0$-ordered iron palladium (FePd) alloy and graphene (Gr), namely, $L1_0$-FePd(001)/Gr. Using density functional theory (DFT) calculations, we demonstrate that the topmost surface layer consisting of Pd (Pd-terminated surface) becomes more energetically stable than Fe, and Pd-terminated surfaces are not conducive to Gr adsorption. On the other hand, under oxygen atmosphere conditions, our calculation suggests the presence of Fe-terminated surfaces with Gr-covered structures reproducing recent experimental observations. Moreover, the finding of Fe--O bonds formed by oxidizated surface is also consistent with those of X-ray photoelectron spectroscopy. These findings are crucial for understanding the fabrication processes of interfaces in Fe-based $L1_0$ alloy materials. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2502_00328 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | First-principles study of surface structure estimation in $L1_0$-FePd(001)/graphene heterojunction Endo, Ryusuke Matsumoto, Naohiro Vergara, Samuel Kobayashi, Masaki Shinya, Hikari Naganuma, Hiroshi Ono, Tomoya Uemoto, Mitsuharu Materials Science Mesoscale and Nanoscale Physics In this paper, we present a theoretical and computational investigations of the atomic scale structure of the heterointerface formed between the (001) surface of $L1_0$-ordered iron palladium (FePd) alloy and graphene (Gr), namely, $L1_0$-FePd(001)/Gr. Using density functional theory (DFT) calculations, we demonstrate that the topmost surface layer consisting of Pd (Pd-terminated surface) becomes more energetically stable than Fe, and Pd-terminated surfaces are not conducive to Gr adsorption. On the other hand, under oxygen atmosphere conditions, our calculation suggests the presence of Fe-terminated surfaces with Gr-covered structures reproducing recent experimental observations. Moreover, the finding of Fe--O bonds formed by oxidizated surface is also consistent with those of X-ray photoelectron spectroscopy. These findings are crucial for understanding the fabrication processes of interfaces in Fe-based $L1_0$ alloy materials. |
| title | First-principles study of surface structure estimation in $L1_0$-FePd(001)/graphene heterojunction |
| topic | Materials Science Mesoscale and Nanoscale Physics |
| url | https://arxiv.org/abs/2502.00328 |