Thor N. Rhodin, Min-Hsiung Tsai, Robert V. Kasowski
{"title":"Chemisorptive bonding of carbon monoxide on Ni(001) and Fe(110)","authors":"Thor N. Rhodin, Min-Hsiung Tsai, Robert V. Kasowski","doi":"10.1016/0378-5963(85)90074-1","DOIUrl":null,"url":null,"abstract":"<div><p>The nature of the chemisorptive CO bond on Ni(001) and Fe(110) is considered in terms of coordination and charge transfer in analogous metal carbonyl molecular clusters, and of new data on valence level shifts in photoemission based on the bond stretching model of Brodén et al. A preliminary theoretical analysis of photoemission dispersion based on recent ab initio self-consistent calculation results using Kasowski's original self-consistent field extended muffin- tin orbital (SCF-EMTO) slab calculational approach is presented for CO bonding on single atom slab nickel and iron. The roles of charge transfer, backbonding and bond stretching are discussed.</p></div>","PeriodicalId":100105,"journal":{"name":"Applications of Surface Science","volume":"22 ","pages":"Pages 426-443"},"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)90074-1","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Applications of Surface Science","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/0378596385900741","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
The nature of the chemisorptive CO bond on Ni(001) and Fe(110) is considered in terms of coordination and charge transfer in analogous metal carbonyl molecular clusters, and of new data on valence level shifts in photoemission based on the bond stretching model of Brodén et al. A preliminary theoretical analysis of photoemission dispersion based on recent ab initio self-consistent calculation results using Kasowski's original self-consistent field extended muffin- tin orbital (SCF-EMTO) slab calculational approach is presented for CO bonding on single atom slab nickel and iron. The roles of charge transfer, backbonding and bond stretching are discussed.
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