First-principles calculations on the role of Ni-doping in \(\text{Cu}_{n}\) clusters: From geometric and electronic structures to chemical activities towards \(CO_{2}\)
From MaRDI portal
Publication:418528
DOI10.1016/j.physleta.2010.08.068zbMath1238.82038WikidataQ57524427 ScholiaQ57524427MaRDI QIDQ418528
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
electronic structure; bimetallic cluster; chemical activity towards \(CO_{2}\); d-band center; first-principles calculation
81Q10: Selfadjoint operator theory in quantum theory, including spectral analysis
82D35: Statistical mechanics of metals
81V55: Molecular physics
78A57: Electrochemistry