First-principles calculations on the role of Ni-doping in \(\text{Cu}_{n}\) clusters: From geometric and electronic structures to chemical activities towards \(CO_{2}\) (Q418528)
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scientific article; zbMATH DE number 6038936
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| English | First-principles calculations on the role of Ni-doping in \(\text{Cu}_{n}\) clusters: From geometric and electronic structures to chemical activities towards \(CO_{2}\) |
scientific article; zbMATH DE number 6038936 |
Statements
First-principles calculations on the role of Ni-doping in \(\text{Cu}_{n}\) clusters: From geometric and electronic structures to chemical activities towards \(CO_{2}\) (English)
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29 May 2012
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first-principles calculation
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electronic structure
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bimetallic cluster
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d-band center
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chemical activity towards \(CO_{2}\)
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0.7127935290336609
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0.7083257436752319
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0.7083079814910889
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0.7015932202339172
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