{"title":"用于分析CO在Rh(110)表面化学吸附的分子簇计算","authors":"Pei-Lin Cao, Yue Wu, Yun-Qi Chen, De-Juan Zheng","doi":"10.1016/0378-5963(85)90076-5","DOIUrl":null,"url":null,"abstract":"<div><p>Self-consistent Hartree-Fock-Slater molecular cluster calculations for the chemisorption of carbon monoxide on a Rh(110) surface both at on-top and at on-fourfold “pocket” sites are presented. The calculations are performed using Rh<sub>5</sub>CO clusters, with the carbon-oxygen distance equal to the free molecular value. The bond energy on the on-top site is found to be about two times larger than on the on-fourfold site and the optimized <em>d</em><sub>Rh-C</sub> is equal to 1.80 and 1.85 Å for the on-top and the on-fourfold sites respectively. In the total DOS and difference curve for the on-top site, the 4g̃s, 1g̃p + 5g̃s, and CO 2π-induced peaks are located 10.2, 7.2, and 3.0 eV below <em>E</em><sub>F</sub>, in good agreement with the UPS results. The CO 2π-induced peak is stronger for the on-fourfold site, and the CO 2π orbital will gain more electrons (0.83 compared with 0.55 for the on-top site) if in some way CO is chemisorbed on this site.</p></div>","PeriodicalId":100105,"journal":{"name":"Applications of Surface Science","volume":"22 ","pages":"Pages 452-458"},"PeriodicalIF":0.0000,"publicationDate":"1985-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/0378-5963(85)90076-5","citationCount":"0","resultStr":"{\"title\":\"Molecular cluster calculations for the analysis of CO chemisorption on the Rh(110) surface\",\"authors\":\"Pei-Lin Cao, Yue Wu, Yun-Qi Chen, De-Juan Zheng\",\"doi\":\"10.1016/0378-5963(85)90076-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>Self-consistent Hartree-Fock-Slater molecular cluster calculations for the chemisorption of carbon monoxide on a Rh(110) surface both at on-top and at on-fourfold “pocket” sites are presented. The calculations are performed using Rh<sub>5</sub>CO clusters, with the carbon-oxygen distance equal to the free molecular value. The bond energy on the on-top site is found to be about two times larger than on the on-fourfold site and the optimized <em>d</em><sub>Rh-C</sub> is equal to 1.80 and 1.85 Å for the on-top and the on-fourfold sites respectively. In the total DOS and difference curve for the on-top site, the 4g̃s, 1g̃p + 5g̃s, and CO 2π-induced peaks are located 10.2, 7.2, and 3.0 eV below <em>E</em><sub>F</sub>, in good agreement with the UPS results. The CO 2π-induced peak is stronger for the on-fourfold site, and the CO 2π orbital will gain more electrons (0.83 compared with 0.55 for the on-top site) if in some way CO is chemisorbed on this site.</p></div>\",\"PeriodicalId\":100105,\"journal\":{\"name\":\"Applications of Surface Science\",\"volume\":\"22 \",\"pages\":\"Pages 452-458\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1985-05-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/0378-5963(85)90076-5\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Applications of Surface Science\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/0378596385900765\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applications of Surface Science","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0378596385900765","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Molecular cluster calculations for the analysis of CO chemisorption on the Rh(110) surface
Self-consistent Hartree-Fock-Slater molecular cluster calculations for the chemisorption of carbon monoxide on a Rh(110) surface both at on-top and at on-fourfold “pocket” sites are presented. The calculations are performed using Rh5CO clusters, with the carbon-oxygen distance equal to the free molecular value. The bond energy on the on-top site is found to be about two times larger than on the on-fourfold site and the optimized dRh-C is equal to 1.80 and 1.85 Å for the on-top and the on-fourfold sites respectively. In the total DOS and difference curve for the on-top site, the 4g̃s, 1g̃p + 5g̃s, and CO 2π-induced peaks are located 10.2, 7.2, and 3.0 eV below EF, in good agreement with the UPS results. The CO 2π-induced peak is stronger for the on-fourfold site, and the CO 2π orbital will gain more electrons (0.83 compared with 0.55 for the on-top site) if in some way CO is chemisorbed on this site.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
