Hydrogenation of 3d‐metal oxide clusters: Effects on the structure and magnetic properties
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25739
Abstract: The geometrical structures and properties of the M8O12, M8O12H8, and M8O12H12 clusters are explored using density functional theory with the generalized gradient approximation for all 3d‐metals M from Sc to Zn. It is found that… read more here.
Keywords: hydrogenation; magnetic moments; spin magnetic; metal ... See more keywords
Geometries, stabilities, and magnetic properties of Co2Bn (n = 1–10) clusters
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3906-2
Abstract: AbstractThe geometries, stabilities, and magnetic properties of Co2Bn (n = 1–10) clusters were systematically investigated by performing spin-polarized density functional theory calculations. We found that doping Bn clusters with Co significantly changed their structures. Co2B2 and Co2B5… read more here.
Keywords: stabilities magnetic; magnetic properties; spin magnetic; co2bn clusters ... See more keywords
Magnetic moments of small cobalt clusters revisited: The contribution of 3d and 4s electrons
Sign Up to like & getrecommendations! Published in 2019 at "International Journal of Mass Spectrometry"
DOI: 10.1016/j.ijms.2019.01.004
Abstract: Abstract The magnetic moment of small cobalt clusters shows large variations with the cluster size, both theoretically and experimentally. In this work we present results from density functional calculations using both the hybrid B3-LYP as… read more here.
Keywords: cobalt; magnetic moments; moments small; spin magnetic ... See more keywords
Harnessing the power of quantum systems based on spin magnetic resonance: from ensembles to single spins
Sign Up to like & getrecommendations! Published in 2017 at "Advances in Physics: X"
DOI: 10.1080/23746149.2016.1266914
Abstract: Abstract Quantum computation provides great speedup over its classical counterpart for certain tasks. Spin system is one of the most important candidates to realize quantum computations. The initialization, readout and quantum gate operations of spin-qubits… read more here.
Keywords: harnessing power; resonance; magnetic resonance; power quantum ... See more keywords