Self-consistent first-principles calculations based on the molecular-orbital theory and the Korri... more Self-consistent first-principles calculations based on the molecular-orbital theory and the Korringa-Kohn-Rostoker Green's-function method have been used to demonstrate that the magnetism of Rh clusters can be altered by either modifying their structure or depositing them on a suitable substrate. This ability to alter the magnetic properties of clusters can also have significant effect on their chemical reactivity, thus linking the
Relative stabilities of Ag clusters supported on a Ag(001) substrate have been studied using both... more Relative stabilities of Ag clusters supported on a Ag(001) substrate have been studied using both the self- consistent KKR-Green's function technique as well as molecular dynamics. Total energy calculations reveal that unlike in the gas phase clusters, the relative stability of the supported clusters are governed by the underlying geometry of the substrate leading to completely different magic numbers in two dimensional systems. Work supported in part from a grant from the Department of Energy (DEFG05-87ER45316).
Using a quasi-ab initio molecular-dynamics method we have studied two-dimensional (2D) versus thr... more Using a quasi-ab initio molecular-dynamics method we have studied two-dimensional (2D) versus three-dimensional (3D) structures in Co clusters deposited on Cu(001) finding that the magnetism plays a relevant role. For the magnetic Co25 supported cluster, the influence of such a 2D to 3D structural change on the magnetic properties (magnetic-moment distribution an average magnetization) is investigated through self-consistent calculations within
... Rev. B 57, 1406 1998. 3 D. Sander, R. Skomski, C. Schmidthals, A. Enders, and J. Kir-schner, ... more ... Rev. B 57, 1406 1998. 3 D. Sander, R. Skomski, C. Schmidthals, A. Enders, and J. Kir-schner, Phys. Rev. Lett. ... 11 XW Zhou and HNG Wadley, J. Appl. Phys. 84, 2301 1998; B. Heinrich, JF Cochran, M. Kowalewski, J. Kirschner, Z. Ce-linski, AS Arrott, and K. Myrtle, Phys. Rev. ...
Scenario of burrowing of the Co adatoms and clusters on the Cu(001) is considered. Performing ato... more Scenario of burrowing of the Co adatoms and clusters on the Cu(001) is considered. Performing atomic scale calculations we find that the Co/Cu interface is stabilized when the Co clusters reside in the surface layer. We demonstrate that coating the Co islands with the Cu substrate material leads to large capillary forces, which promote burrowing. A vacancy mechanism of burrowing
Self-consistent first-principles calculations based on the molecular-orbital theory and the Korri... more Self-consistent first-principles calculations based on the molecular-orbital theory and the Korringa-Kohn-Rostoker Green's-function method have been used to demonstrate that the magnetism of Rh clusters can be altered by either modifying their structure or depositing them on a suitable substrate. This ability to alter the magnetic properties of clusters can also have significant effect on their chemical reactivity, thus linking the
Relative stabilities of Ag clusters supported on a Ag(001) substrate have been studied using both... more Relative stabilities of Ag clusters supported on a Ag(001) substrate have been studied using both the self- consistent KKR-Green's function technique as well as molecular dynamics. Total energy calculations reveal that unlike in the gas phase clusters, the relative stability of the supported clusters are governed by the underlying geometry of the substrate leading to completely different magic numbers in two dimensional systems. Work supported in part from a grant from the Department of Energy (DEFG05-87ER45316).
Using a quasi-ab initio molecular-dynamics method we have studied two-dimensional (2D) versus thr... more Using a quasi-ab initio molecular-dynamics method we have studied two-dimensional (2D) versus three-dimensional (3D) structures in Co clusters deposited on Cu(001) finding that the magnetism plays a relevant role. For the magnetic Co25 supported cluster, the influence of such a 2D to 3D structural change on the magnetic properties (magnetic-moment distribution an average magnetization) is investigated through self-consistent calculations within
... Rev. B 57, 1406 1998. 3 D. Sander, R. Skomski, C. Schmidthals, A. Enders, and J. Kir-schner, ... more ... Rev. B 57, 1406 1998. 3 D. Sander, R. Skomski, C. Schmidthals, A. Enders, and J. Kir-schner, Phys. Rev. Lett. ... 11 XW Zhou and HNG Wadley, J. Appl. Phys. 84, 2301 1998; B. Heinrich, JF Cochran, M. Kowalewski, J. Kirschner, Z. Ce-linski, AS Arrott, and K. Myrtle, Phys. Rev. ...
Scenario of burrowing of the Co adatoms and clusters on the Cu(001) is considered. Performing ato... more Scenario of burrowing of the Co adatoms and clusters on the Cu(001) is considered. Performing atomic scale calculations we find that the Co/Cu interface is stabilized when the Co clusters reside in the surface layer. We demonstrate that coating the Co islands with the Cu substrate material leads to large capillary forces, which promote burrowing. A vacancy mechanism of burrowing
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