{"title":"Janus功能化钼单分子层","authors":"Longyuzhi Xu , Arslan Zulfiqar , Muhammad Saqib Arslan , Zhijing Huang , Shuming Zeng , Zonglin Gu","doi":"10.1016/j.surfin.2025.107069","DOIUrl":null,"url":null,"abstract":"<div><div>Molybdenene, having been experimentally synthesized [Sahu et al., Nat. Nanotechnol<em>.</em> <strong>18</strong>, 1430 (2023)], is the only Dirac material which concurrently possesses metallic characteristics. This innovative material has a variety of unique and outstanding properties, indicating significant potential applications across several fields. However, the instability of the free-standing molybdenene structure imposes considerable constraints on its possible use. To solve this problem, we designed 105 Janus monolayer structures by dual functionalization with X and Y atoms (X/<em>Y</em> = <em>H</em>, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl; X ≠ Y) on both basal planes of free-standing molybdenene (defined as Mo₂XY), aiming to achieve stable molybdenene monolayer derivatives. Using density functional theory (DFT) calculations and <em>ab</em> initio molecular dynamics (AIMD) simulations, we systematically investigated the energetic, mechanical, dynamical, and thermodynamical stability of these 105 Mo₂XY structures. Remarkably, our calculations revealed two completely stable Janus molybdenene monolayer derivatives, <em>i.e</em>., Mo<sub>2</sub>HF and Mo<sub>2</sub>OMg. We also investigated the mechanical and electronic properties of these two Janus monolayers. Our study not only stabilizes the free-standing molybdenene via chemical functionalization at both two surfaces, but also introduces two novel stable Janus molybdenene monolayer derivatives, providing a critical theoretical foundation for their future applications.</div></div>","PeriodicalId":22081,"journal":{"name":"Surfaces and Interfaces","volume":"72 ","pages":"Article 107069"},"PeriodicalIF":6.3000,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Janus functionalized molybdenene monolayers\",\"authors\":\"Longyuzhi Xu , Arslan Zulfiqar , Muhammad Saqib Arslan , Zhijing Huang , Shuming Zeng , Zonglin Gu\",\"doi\":\"10.1016/j.surfin.2025.107069\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Molybdenene, having been experimentally synthesized [Sahu et al., Nat. Nanotechnol<em>.</em> <strong>18</strong>, 1430 (2023)], is the only Dirac material which concurrently possesses metallic characteristics. This innovative material has a variety of unique and outstanding properties, indicating significant potential applications across several fields. However, the instability of the free-standing molybdenene structure imposes considerable constraints on its possible use. To solve this problem, we designed 105 Janus monolayer structures by dual functionalization with X and Y atoms (X/<em>Y</em> = <em>H</em>, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl; X ≠ Y) on both basal planes of free-standing molybdenene (defined as Mo₂XY), aiming to achieve stable molybdenene monolayer derivatives. Using density functional theory (DFT) calculations and <em>ab</em> initio molecular dynamics (AIMD) simulations, we systematically investigated the energetic, mechanical, dynamical, and thermodynamical stability of these 105 Mo₂XY structures. Remarkably, our calculations revealed two completely stable Janus molybdenene monolayer derivatives, <em>i.e</em>., Mo<sub>2</sub>HF and Mo<sub>2</sub>OMg. We also investigated the mechanical and electronic properties of these two Janus monolayers. Our study not only stabilizes the free-standing molybdenene via chemical functionalization at both two surfaces, but also introduces two novel stable Janus molybdenene monolayer derivatives, providing a critical theoretical foundation for their future applications.</div></div>\",\"PeriodicalId\":22081,\"journal\":{\"name\":\"Surfaces and Interfaces\",\"volume\":\"72 \",\"pages\":\"Article 107069\"},\"PeriodicalIF\":6.3000,\"publicationDate\":\"2025-06-27\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Surfaces and Interfaces\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2468023025013215\",\"RegionNum\":2,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Surfaces and Interfaces","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468023025013215","RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Molybdenene, having been experimentally synthesized [Sahu et al., Nat. Nanotechnol.18, 1430 (2023)], is the only Dirac material which concurrently possesses metallic characteristics. This innovative material has a variety of unique and outstanding properties, indicating significant potential applications across several fields. However, the instability of the free-standing molybdenene structure imposes considerable constraints on its possible use. To solve this problem, we designed 105 Janus monolayer structures by dual functionalization with X and Y atoms (X/Y = H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl; X ≠ Y) on both basal planes of free-standing molybdenene (defined as Mo₂XY), aiming to achieve stable molybdenene monolayer derivatives. Using density functional theory (DFT) calculations and ab initio molecular dynamics (AIMD) simulations, we systematically investigated the energetic, mechanical, dynamical, and thermodynamical stability of these 105 Mo₂XY structures. Remarkably, our calculations revealed two completely stable Janus molybdenene monolayer derivatives, i.e., Mo2HF and Mo2OMg. We also investigated the mechanical and electronic properties of these two Janus monolayers. Our study not only stabilizes the free-standing molybdenene via chemical functionalization at both two surfaces, but also introduces two novel stable Janus molybdenene monolayer derivatives, providing a critical theoretical foundation for their future applications.
期刊介绍:
The aim of the journal is to provide a respectful outlet for ''sound science'' papers in all research areas on surfaces and interfaces. We define sound science papers as papers that describe new and well-executed research, but that do not necessarily provide brand new insights or are merely a description of research results.
Surfaces and Interfaces publishes research papers in all fields of surface science which may not always find the right home on first submission to our Elsevier sister journals (Applied Surface, Surface and Coatings Technology, Thin Solid Films)