First-principles calculations on the role of Ni-doping in \(\text{Cu}_{n}\) clusters: From geometric and electronic structures to chemical activities towards \(CO_{2}\)

DOI10.1016/j.physleta.2010.08.068zbMath1238.82038WikidataQ57524427 ScholiaQ57524427MaRDI QIDQ418528

J. Herrera, H. S. Yoon

Publication date: 29 May 2012

Published in: Physics Letters. A (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.physleta.2010.08.068

zbMATH Keywords

electronic structure; bimetallic cluster; chemical activity towards \(CO_{2}\); d-band center; first-principles calculation

Mathematics Subject Classification ID

81Q10: Selfadjoint operator theory in quantum theory, including spectral analysis

82D35: Statistical mechanics of metals

81V55: Molecular physics

78A57: Electrochemistry