Surface Science最新文献

{"title":"Quantum engineering the adsorption behavior and sensitivity of GaNNs toward CO gas by hetero metal CrM-GaNNSs (M = Mn, Fe, Co, Cu and Zn) co-doping: a D-PBE/DNP approach","authors":"Ali Shabani,&nbsp;Hossein Roohi","doi":"10.1016/j.susc.2025.122758","DOIUrl":"10.1016/j.susc.2025.122758","url":null,"abstract":"<div><div>Quantum engineering through nanostructure co-doping has emerged as a powerful strategy for bandgap modulation and the enhancement of optical, electrical, magnetic, and photocatalytic properties. This work aims to explore how the incorporation of different transition metals affects the electronic properties and CO gas sensing capabilities of GaNNSs at Grimme's dispersion-corrected PBE/DNP level of theory. Two hetero co-doped <strong>CrM(1,3)_Ga</strong> and <strong>CrM(1,5)_Ga</strong> (<em>M</em> = Mn, Fe, Co, Cu and Zn) configurations were designed. The structural parameters, adsorption energies (AEs), binding energies, charge transfer values, band gap energies, recovery times for gas desorption, chemical hardness, work function, electron density properties and density of states plots were calculated. The computed AEs changed from -25.0 to -30.0 and -4.0 to -21.0 kcal/mol for <strong>Cr*M</strong> and <strong>CrM*</strong> adsorption complexes, respectively. The observed changes in magnetic properties of <strong>CrMn, CrFe</strong> and <strong>CrCo</strong> co-doped GaNNSs suggest their potential for spintronic applications. A significant decrease in the H-L energy gap was observed in all hetero co-doped GaNNSs compared to pristine GaNNS. This reveals that co-doping facilitates the formation of new electronic states, which enhances electron delocalization and their performance in applications such as sensors. Upon adsorption of CO gas, the <strong>CrCu(1,5)_Ga, CrZn(1,3)_Ga</strong> and <strong>CrZn(1,5)_Ga</strong> GaNNSs demonstrate significant modification in average band gap change by 0.27 eV, 0.22 eV and 0.33 eV, and recovery times of 19 s, 8.2 s and 3.1 s, respectively, making them promising candidates for reusable sensors for detection of CO gas at room temperature. This study is anticipated to offer valuable insights into the CO gas sensing applications of hetero co-doped GaNNSs.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122758"},"PeriodicalIF":2.1,"publicationDate":"2025-04-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143817148","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Systematic computational study of oxide adsorption properties for applications in photocatalytic CO2 reduction","authors":"Oxana Andriuc ,&nbsp;Martin Siron ,&nbsp;Kristin A. Persson","doi":"10.1016/j.susc.2025.122745","DOIUrl":"10.1016/j.susc.2025.122745","url":null,"abstract":"<div><div>While the adsorption properties of transition metal catalysts have been widely studied, leading to the discovery of various scaling relations, descriptors of catalytic activity, and well-established computational models, a similar understanding of semiconductor catalysts has not yet been achieved. In this work, we present a high-throughput density functional theory investigation into the adsorption properties of 5 oxides of interest to the photocatalytic CO₂ reduction reaction: TiO₂ (rutile and anatase), SrTiO₃, NaTaO₃, and CeO₂. Using a systematic approach, we exhaustively identify unique surfaces and construct adsorption structures to undergo geometry optimizations. We then perform a data-driven analysis, which reveals the presence of weak adsorption energy scaling relations, the propensity of adsorbates of interest to interact with oxygen surface sites, and the importance of slab deformation upon adsorption. Our findings are presented in the context of experimental observations and in comparison to previously studied classes of catalysts, such as pure metals and tellurium-containing semiconductors, and reinforce the need for a comprehensive approach to the study of site-specific surface phenomena on semiconductors.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122745"},"PeriodicalIF":2.1,"publicationDate":"2025-04-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143790846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Erratum to “Reactivity of graphene-supported Co clusters”","authors":"Natalie J. Waleska-Wellnhofer ,&nbsp;Sophie Arzig ,&nbsp;Fabian Düll ,&nbsp;Udo Bauer ,&nbsp;Phiona Bachmann ,&nbsp;Johann Steinhauer ,&nbsp;Christian Papp ,&nbsp;Thomas Risse","doi":"10.1016/j.susc.2025.122749","DOIUrl":"10.1016/j.susc.2025.122749","url":null,"abstract":"","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122749"},"PeriodicalIF":2.1,"publicationDate":"2025-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143768904","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-Principles study on the effect of 3d transition metal atom doping on Cl adsorption on α-Fe(100) surface","authors":"Jianhang Yu ,&nbsp;Wen Shi ,&nbsp;Hao Wang ,&nbsp;Yang Wang","doi":"10.1016/j.susc.2025.122748","DOIUrl":"10.1016/j.susc.2025.122748","url":null,"abstract":"<div><div>The effect of 3d transition metal atom doping on the chloride corrosion resistance of iron-based alloys is different. Under the aqueous solution environment simulated by the VASPsol method, the First-Principles method based on density functional theory was adopted to study the influences of 3d transition metal atoms (Sc, Ti, V, Cr, Mn, Co, Ni, Cu, Zn) doping on the work function, Cl adsorption energy and electronic structure of the α-Fe(100) surface. The results show that the doping of Sc, Ti, V, Cr, Mn, Co, Ni and Cu atoms can change the work function of the surface to varying degrees, while Zn doping has little effect on it. In the chlorine-containing water environment, the most stable adsorption site of Cl on the α-Fe(100) surface is affected by the atomic number arrangement of the doping atoms. Doping atoms with larger/smaller atomic numbers than Fe atoms reduce/increase the adsorption strength of Cl on the α-Fe(100) surface. The influence of doping atoms on the surface Cl adsorption energy is achieved by changing the bonding strength between Cl and the doped surface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122748"},"PeriodicalIF":2.1,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759241","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"The sensing performance of bilayer β12- and χ3-borophenes for NO molecules: A DFT-NEGF study","authors":"Wei Yang ,&nbsp;Zhi Yang ,&nbsp;Li-Chun Xu ,&nbsp;Lin Xue ,&nbsp;Ruiping Liu ,&nbsp;Xuguang Liu","doi":"10.1016/j.susc.2025.122746","DOIUrl":"10.1016/j.susc.2025.122746","url":null,"abstract":"<div><div>Since bilayer (BL) β₁₂- and χ₃-borophenes have different interlayer interactions and are more stable than the monolayer (ML) counterparts, in the present study we theoretically investigated the adsorption behaviors of NO molecules on the two BL structures, and the corresponding transport properties and sensing performance. Compared with ML β₁₂- or χ₃-borophene, for the monomolecular adsorption, NO molecule on BL β₁₂- or χ₃-borophene adopts different adsorption configuration and releases more heat energy. For the multimolecular adsorption, we found that these NO molecules tend to form molecular dimer (NO)₂ or molecular trimer (NO)₃ to enhance the stabilities of the adsorption configurations, while molecular tetramer (NO)₄ was found to be unstable. Furthermore, the obtained results indicate that the transport properties of BL β₁₂- or χ₃-borophene are sensitive to the adsorption of NO molecules. Although BL β₁₂- and χ₃-borophenes have different interlayer interactions, they have similar sensing performance and can be used to detect NO molecules. We hope that the present study could provide more insights into different BL borophenes and the sensing performance.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122746"},"PeriodicalIF":2.1,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Electrical activity of aluminum, boron, and n-type impurities defect-complexes in germanium: Implications for enhanced Ge-based devices","authors":"Emmanuel Igumbor ,&nbsp;Edwin Mapasha ,&nbsp;Abdulrafiu Tunde Raji ,&nbsp;Ezekiel Omotoso","doi":"10.1016/j.susc.2025.122742","DOIUrl":"10.1016/j.susc.2025.122742","url":null,"abstract":"&lt;div&gt;&lt;div&gt;Studies on point defects in germanium (Ge) are increasing, primarily because these defects have the potential to modify the electronic and optical properties of Ge, thereby enhancing device applications. While significant progress has been made in defect studies, a comprehensive understanding of defect complexes resulting from interactions between &lt;span&gt;&lt;math&gt;&lt;mi&gt;p&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type (Al or B) and &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type atoms (D&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;X&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; and D&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;X&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;; where D = Al, B, and X = N, P, As, Sb) is still lacking. Therefore density functional theory calculations of electrically active defect levels in Ge that are caused by interactions between &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type impurity atoms and Al or B, are presented. For defect-complexes formed by Al and &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type atoms, Al and P exhibit the highest formation stability under equilibrium conditions. Conversely, B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;P&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; represents the most energetically favorable defect-complex. With the exception of B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;N&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, the energetic stability of all defect-complexes suggests that Al and B interstitials form strong bonds with &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type substitutional atoms. Electrical behavior analyses of these defects reveal that defect-complexes formed by Al and &lt;span&gt;&lt;math&gt;&lt;mi&gt;n&lt;/mi&gt;&lt;/math&gt;&lt;/span&gt;-type atoms induce deep defect levels. Specifically, Al&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;N&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; acts as an acceptor, while Al&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;As&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; behaves as a donor. The defects B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;Sb&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;P&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;, and B&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;i&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt;As&lt;span&gt;&lt;math&gt;&lt;msub&gt;&lt;mrow&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;Ge&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;/math&gt;&lt;/span&gt; donate electrons to the conduction band at energy levels within the range of 3 &lt;span&gt;&lt;math&gt;&lt;mrow&gt;&lt;msub&gt;&lt;mrow&gt;&lt;mi&gt;k&lt;/mi&gt;&lt;/mrow&gt;&lt;mrow&gt;&lt;mi&gt;B&lt;/mi&gt;&lt;/mrow&gt;&lt;/msub&gt;&lt;mi&gt;T&lt;/mi&gt;&lt;/mrow&gt;&lt;/math&gt;&lt;/span","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122742"},"PeriodicalIF":2.1,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143759242","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles study: Effect of biaxial strain on the optoelectronic properties of O-doped monolayer GaSe","authors":"Wei Zhao,&nbsp;Lu Yang,&nbsp;Jinlin Bao,&nbsp;Huaidong Liu,&nbsp;Shihang Sun,&nbsp;Yanshen Zhao,&nbsp;Xingbin Wei","doi":"10.1016/j.susc.2025.122744","DOIUrl":"10.1016/j.susc.2025.122744","url":null,"abstract":"<div><div>This paper focuses on the effect of biaxial tensile-compressive strain on the structural stability and photoelectric properties of O-doped monolayer GaSe based on the first calculations. This study demonstrates that the pure structure has good thermal stability at room temperature. The most stable doping is indicated by the O doped formation energy, which is the smallest (-2.57 eV) after doping with atoms B, C, N, O, and F. The O-doped system attains its most stable configuration after applying a strain of -4 %. The introduction of impurity energy levels following atomic doping leads to a considerable decline of the band gap. For the pure structure and O-doped system, the tensile strain leads to a steady decrease in the band gap; compressive strain first increases and then decreases the band gap. Contrasted with the pure structure, applying strains of -6 % and -8 % causes the O-doped system to switch from an indirect to a direct bandgap, increasing the material's photovoltaic conversion efficiency. The absorption peak of monolayer GaSe shifts to the blue with tensile strain. The O-doped system after applying a strain of -8 % performs optimally in terms of light absorption and reflection. The results provide a theoretical basis for applying monolayer GaSe in optoelectronics.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122744"},"PeriodicalIF":2.1,"publicationDate":"2025-03-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738931","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy","authors":"Denis V. Potapenko ,&nbsp;Zhu Chen ,&nbsp;Shenzhen Xu ,&nbsp;Xiaofang Yang ,&nbsp;Iradwikanari Waluyo ,&nbsp;Ari Gilman ,&nbsp;Emily A. Carter ,&nbsp;Bruce E. Koel","doi":"10.1016/j.susc.2025.122743","DOIUrl":"10.1016/j.susc.2025.122743","url":null,"abstract":"<div><div>Ambient pressure X-ray photoelectron spectroscopy (AP-XPS) was used to investigate methanol (CH₃OH) adsorption and reaction on the GaP(110) surface. Exposure of CH₃OH to GaP(110) at room temperature led to the formation of at least four different surface species as indicated by analysis of C 1s and O 1s XPS features. By combining AP-XPS data with density functional theory calculations, the surface species were identified as methoxy (CH₃O*), formaldehyde (CH₂O*), and paired methanol (p-CH₃O*H) and methoxy (p-CH₃O*) species, where “paired” means that they belong to a hydrogen-bonded methoxy-methanol complex. Asterisk * here indicates an adsite. The formation of CH₂O* via the dehydrogenation of CH₃O* was shown to be limited by the availability of vacant phosphorus (P) sites on GaP(110). With an increase in CH₃OH pressure, the fractional coverage of CH₃O* species reached 0.55, and the surface P sites were completely saturated with hydrogen. Under a constant CH₃OH pressure of 0.5 Torr, the surface concentration of the paired species and of CH₂O* remained constant until 400 K. At higher temperatures, thermally driven reactions led to a significant increase in the concentration of surface CH_x* species, which suggests that C-O bond cleavage of the CH₃O group is the dominant decomposition mechanism on GaP(110). Based on the reactivity of GaP(110) toward CH₃OH dehydrogenation, elevated temperatures and CH₃OH pressures may be used to functionalize this surface.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"758 ","pages":"Article 122743"},"PeriodicalIF":2.1,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143738716","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Adsorption of benzene on pristine, and doped Cu stepped surfaces: A DFT study","authors":"Salma Moussadeq ,&nbsp;Meysoun Jabrane ,&nbsp;Achraf Benbella ,&nbsp;Abdelkader Kara ,&nbsp;M‘hammed Mazroui","doi":"10.1016/j.susc.2025.122741","DOIUrl":"10.1016/j.susc.2025.122741","url":null,"abstract":"<div><div>It is widely recognized that the pristine surfaces of coinage metals like Cu exhibit weak interactions with benzene molecules, primarily through physisorption. Our investigation, using density functional theory (DFT) with van der Waals (vdWs) interactions through optB88b-vdW functional, aims to compare and analyze benzene adsorption on pristine and doped Cu stepped surfaces. We seek to understand the influence of pristine and doped steps on the adsorption characteristics. Our results reveal an increase in adsorption energy on all surfaces, particularly on Pt-doped Cu stepped surfaces, as compared to flat surfaces. This stronger interaction suggests the potential for chemical bond formation on the doped and the clean stepped Cu surfaces. Examination of adsorption height and electronic structure on Cu(211), Cu₃Pt(111), and Cu₃Pt(211) systems further supports this conclusion. The enhanced reactivity of these surfaces can be attributed to alloying with highly reactive metals like Pt and the reduction in surface coordination.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122741"},"PeriodicalIF":2.1,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704806","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Modeling the self-assembly of L-cysteine molecules on the Au(111) surface: A lattice model approach","authors":"Mary Tabut ,&nbsp;Pavel V. Stishenko ,&nbsp;Monica Calatayud","doi":"10.1016/j.susc.2025.122740","DOIUrl":"10.1016/j.susc.2025.122740","url":null,"abstract":"<div><div>The design of chiral materials with enhanced properties has rapidly gained interest. However, the complex modeling of self-assembled monolayers poses significant challenges to theoretical chemists, making it difficult to accurately predict or explain the structure and thermodynamic properties of adsorption layers in surface science. In the present work, we provide new insights into the self-assembly network of <span>l</span>-cysteine molecules on an Au(111) surface using a lattice model approach. The research focuses on the adsorption behavior of <span>l</span>-cysteine in its deprotonated acidic form [NH₃⁺CH(CH₂S^-)COOH)], which introduces unique intermolecular interactions due to the charged amino group. Using the Surface Science Modeling and Simulation Toolkit (SuSMoST), we systematically explored multiple adsorption sites and configurations, generating unexplored high-coverage systems that were further analyzed at the density functional level of theory. Our findings highlight the significance of surface arrangements, intra- and inter-molecular interactions in determining the overall stability of the <span>l</span>-cysteine self-assembled monolayers. Among the various configurations analyzed, a newly identified system revealed the highest stability with an adsorption energy of -1.44 eV, competing with previously reported structures.</div></div>","PeriodicalId":22100,"journal":{"name":"Surface Science","volume":"757 ","pages":"Article 122740"},"PeriodicalIF":2.1,"publicationDate":"2025-03-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143704807","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}