{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,17]],"date-time":"2026-08-17T14:38:43Z","timestamp":1786977523289,"version":"build-2736575974"},"reference-count":54,"publisher":"Wiley","issue":"17","license":[{"start":{"date-parts":[[2018,6,19]],"date-time":"2018-06-19T00:00:00Z","timestamp":1529366400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100004354","name":"Svensk K\u00e4rnbr\u00e4nslehantering","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100004354","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2018,9,5]]},"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:p>\n                    Understanding the surface site preference for single adsorbates, the interactions between adsorbates, how these interactions affect surface site specificity in adsorption and perturb the electronic states of surfaces is important for rationalizing the structure of interfaces and the growth of surface products. Herein, using density functional theory (DFT) calculations, we investigated the adsorption of H\n                    <jats:sub>2<\/jats:sub>\n                    S, HS and, S onto Cu(110). The surface site specificity observed for single adsorbates can be largely affected by the presence of other adsorbates, especially S that can affect the adsorption of other species even at distances of 13\u2005\u00c5. The large supercell employed with a surface periodicity of (6\u00d76) allowed us to safely use the Helmholtz method for the determination of the dipole of the surface\u2010adsorbate complex at low adsorbate coverages. We found that the surface perturbation induced by S can be explained by the charge transfer model, H\n                    <jats:sub>2<\/jats:sub>\n                    S leads to a perturbation of the surface that arises mostly from Pauli exclusion effects, whereas HS shows a mix of charge transfer and Pauli exclusion effects. These effects have a large contribution to the long range adsorbate\u2010adsorbate interactions observed. Further support for the long range adsorbate\u2010adsorbate interactions are the values of the adsorption energies of adsorbate pairs that are larger than the sum of the adsorption energies of the single adsorbates that constitute the pair. This happens even for large distances and thus goes beyond the H\u2010bond contribution for the H\u2010bond capable adsorbate pairs. Exploiting this knowledge we investigated two models for describing the first stages of growth of a layer of S\u2010atoms at the surface: the formation of islands versus the formation of more homogeneous surface distributions of S\u2010atoms. We found that for coverages lower than 0.5\u2005ML the S\u2010atoms prefer to cluster as islands that evolve to stripes along the [1\n                    <jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc201800246-math-0001.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc201800246:cphc201800246-math-0001\"\/>\n                    0] direction with increasing coverage. At 0.5\u2005ML a homogeneous distribution of S\u2010atoms becomes more stable than the formation of stripes. For the coverage equivalent to 1 ML, the formation of two half\u2010monolayers of S\u2010atoms that disrupt the Cu\u2212Cu bonds between the first and second layer is more favorable than the formation of 1 ML homogeneous coverage of S\u2010atoms. Here the S\u2212Cu bond distances and geometries are reminiscent of pyrite, covellite, and to some extent chalcocite. The small energy difference of \u22480.1\u2005eV that exists between this structure and the formation of 1 ML suggests that in a real system at finite temperature both structures may coexist leading to a structure with even lower symmetry.\n                  <\/jats:p>","DOI":"10.1002\/cphc.201800246","type":"journal-article","created":{"date-parts":[[2018,5,24]],"date-time":"2018-05-24T04:10:45Z","timestamp":1527135045000},"page":"2159-2168","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["Adsorption of Hydrogen Sulfide, Hydrosulfide and Sulfide at Cu(110) \u2010 Polarizability and Cooperativity Effects. First Stages of Formation of a Sulfide Layer."],"prefix":"10.1002","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-0086-5536","authenticated-orcid":false,"given":"Cl\u00e1udio M.","family":"Lousada","sequence":"first","affiliation":[{"name":"Department of Materials Science and Engineering KTH Royal Institute of Technology SE-  100 44 Stockholm Sweden"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Adam Johannes","family":"Johansson","sequence":"additional","affiliation":[{"name":"Swedish Nuclear Fuel and Waste Management Co. (SKB)  Evenemangsgatan 13, Box 3091 169 03 Solna Sweden"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pavel A.","family":"Korzhavyi","sequence":"additional","affiliation":[{"name":"Department of Materials Science and Engineering KTH Royal Institute of Technology SE-  100 44 Stockholm Sweden"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2018,6,19]]},"reference":[{"key":"e_1_2_6_1_1","doi-asserted-by":"publisher","DOI":"10.1116\/1.573038"},{"key":"e_1_2_6_2_1","doi-asserted-by":"publisher","DOI":"10.1146\/annurev.pc.40.100189.001401"},{"key":"e_1_2_6_3_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.46.16067"},{"key":"e_1_2_6_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jcat.2013.08.002"},{"key":"e_1_2_6_5_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.461336"},{"key":"e_1_2_6_6_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.112.146103"},{"key":"e_1_2_6_7_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4746943"},{"key":"e_1_2_6_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.apsusc.2018.01.246"},{"key":"e_1_2_6_9_1","doi-asserted-by":"publisher","DOI":"10.1080\/08927022.2016.1258465"},{"key":"e_1_2_6_10_1","doi-asserted-by":"publisher","DOI":"10.1038\/srep04485"},{"key":"e_1_2_6_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.6b01404"},{"key":"e_1_2_6_12_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100353a042"},{"key":"e_1_2_6_13_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0039-6028(99)01191-7"},{"key":"e_1_2_6_14_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP07732C"},{"key":"e_1_2_6_15_1","doi-asserted-by":"publisher","DOI":"10.1016\/0039-6028(92)91231-Y"},{"key":"e_1_2_6_16_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jpcc.5b01154"},{"key":"e_1_2_6_17_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.susc.2016.11.012"},{"key":"e_1_2_6_18_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2011.04.100"},{"key":"e_1_2_6_19_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.15.3652"},{"key":"e_1_2_6_20_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.21.419"},{"key":"e_1_2_6_21_1","doi-asserted-by":"publisher","DOI":"10.1016\/0167-5729(88)90007-6"},{"key":"e_1_2_6_22_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.100.126101"},{"key":"e_1_2_6_23_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.110.156804"},{"key":"e_1_2_6_24_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.89.096104"},{"key":"e_1_2_6_25_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.2107647"},{"key":"e_1_2_6_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/0167-5729(86)90003-8"},{"key":"e_1_2_6_27_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.56.500"},{"key":"e_1_2_6_28_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169"},{"key":"e_1_2_6_29_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"e_1_2_6_30_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.78.1396"},{"key":"e_1_2_6_31_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953"},{"key":"e_1_2_6_32_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.59.1758"},{"key":"e_1_2_6_33_1","doi-asserted-by":"crossref","unstructured":"A. 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