Supported magnetic nanoclusters: Soft landing of Pd clusters on a MgO surface

Physical Review Letters

Volumn 89, Issue 17, 2002, Pages 176103/1-176103/4

  Moseler, M ^a   Hakkinen H ^b   Landman, U ^b  

^a UNIVERSITY OF FREIBURG   (Germany)

^b GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; DAMPING; ELECTRONIC STRUCTURE; ISOMERS; KINETIC ENERGY; SURFACE CHEMISTRY;

GAS-PHASE STRUCTURES; LOCAL-SPIN-DENSITY FUNCTIONAL THEORY; MAGNETIC NANOCLUSTERS; SPIN-ISOMERS;

MOLECULAR DYNAMICS;

EID: 0037152886     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.89.176103     Document Type: Article

References (21)

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15. 0) are the following: Pd s(2.45) local, p(2.6), d(2.45); Mg s(2.5), p(2.75) local; O s(1.45), p(1.45) local. A plane-wave basis with a 62 Ry cutoff was used.
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18. N clusters are as follows: N = 3, equilateral triangle; N = 4, tetrahedron; N = 5, trigonal bipyramide; N = 6, octahedron; N = 7, pentagonal bipyramide; N = 13, icosahedron.
19. A few (uncorrelated) initial starting configurations with random orientations were used, and the results did not depend on the starting configuration.
20. Experimentally, nanocatalysts are prepared by soft-landing metal clusters on thin MgO films containing typically a few % ML coverage of FCs. In this case, an average FC-FC distance is a few lattice constants. Therefore, most metal clusters either experience directly the "funnel effect" of the nearest FCs while approaching the MgO surface or become trapped rapidly at FCs.
21. 6 (where the dynamical deposition yielded a higher-energy cluster, ΔE = 0.18 eV) this resulted in isomers with higher energy compared to those determined via the dynamical deposition.