Density functional studies [electronic resource] : First principles and semi-emperical calculations of clusters and surfaces

Published: Arlington, Va. : National Science Foundation (U.S.), 1993.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy.
Physical Description: 165 pages : digital, PDF file
Additional Creators: Ames Laboratory, National Science Foundation (U.S.), and United States. Department of Energy. Office of Scientific and Technical Information

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Summary

Theoretical electronic structure techniques are used to analyze widely different systems from Si clusters to transition metal solids and surfaces. For the Si clusters, first principles density functional methods are used to investigate Si{sub N} for N=2-8. Goal is to understand the different types of bonding that can occur in such small clusters where the atomic coordination differs substantially from tetrahedral bonding; such uncoordinated structures can test approximate models of Si surfaces. For the transition metal systems, non-self-consistent electronic structure methods are used to understand the driving force for surface relaxations. In-depth analysis of results is presented and physical basis of surface relaxation within the theory is discussed. Limitations inherent in calculations of metal surface relaxation are addressed. Finally, in an effort to understand approximate methods, a novel non-self- consistent density functional electronic structure method is developed that is about 1000 times faster than more sophisticated methods; this method is tested for various systems including diatomics, mixed clusters, surfaces, and bulk lattices.

Report Numbers

E 1.99:is-t--1649
is-t--1649

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Dissertation Note

Thesis (Ph.D.); PBD: 30 Apr 1993

Note

Published through SciTech Connect.
04/30/1993.
"is-t--1649"
"DE94002836"
": Grant CHE-8609832"
"Grant CHE-8921099"
Susan, S.

Funding Information

W-7405-ENG-82

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