ISSN:
1572-8862
Keywords:
Xα calculations
;
charge density analyses
;
binding energy calculations
;
Ni4
;
transition metal clusters
;
density function theory
Source:
Springer Online Journal Archives 1860-2000
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
,
Physics
Notes:
Abstract Local density self-consistent field (SCF) discrete variationalXα calculations are performed on a Ni4 tetrahedron interacting with a probe H2 molecule in special geometries. Optimized basis functions generated from the spherically averaged SCF potential are used. Topological charge-density analyses and binding energy calculations are used to study a portion of the energy surface for the approach of the H2 molecule toward the Ni4 tetrahedron. The effect of the H2 molecule on Ni-Ni, Ni-H bonds and changes in the H-H covalent bond are investigated with the help of the ∇ρ field and various data at its critical points. The qualitative relationship between these data and the calculated binding energies is exploited.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00702720
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