First-principles calculations of Cu adsorption on an H-terminated Si surface
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© 2007 American Physical Society (APS). This is the accepted version of the following article: Foster, A. S. & Gosálvez, M. A. & Hynninen, T. & Nieminen, Risto M. & Sato, K. 2007. First-principles calculations of Cu adsorption on an H-terminated Si surface. Physical Review B. Volume 76, Issue 7. 075315/1-8. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.76.075315, which has been published in final form at http://journals.aps.org/prb/abstract/10.1103/PhysRevB.76.075315.
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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2007
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Language
en
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075315/1-8
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Physical Review B, Volume 76, Issue 7
Abstract
In this study, we use first-principles simulations to study the adsorption of copper onto H-terminated and partially OH-terminated silicon surfaces. We show that, in contrast to previous studies, copper adsorbs strongly to the H-terminated silicon surface and that the adsorption energy is significantly dependent on the local bonding environment. The addition of a hydroxide group increases the average adsorption energy while reducing the range of adsorption energies due to the strong interaction between copper and oxygen. Our results predict that copper will generally prefer to adsorb at dihydride sites on the surface, agreeing with experimental studies of copper nucleation. The adsorption energy hierarchy predicted by the calculations strongly supports the suggestion that copper acts as a micromask in wet chemical etching, blocking reactive sites.Description
Keywords
adsorption, copper, silicon surfaces, simulations, oxygen
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Citation
Foster, A. S. & Gosálvez, M. A. & Hynninen, T. & Nieminen, Risto M. & Sato, K. 2007. First-principles calculations of Cu adsorption on an H-terminated Si surface. Physical Review B. Volume 76, Issue 7. 075315/1-8. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.76.075315.