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Browsing by Author "Ngoepe, PE"

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Spectroscopic and computer modelling studies of mixed-cation superionic fluorites

Author: Netshisaulu, TT ; Chadwick, AV ; Ngoepe, PE ; Catlow, CRA Date: 19 Oct 2005 Mixed-cation superionic fluorites are exceptionally good F- ion conductors due to the mixed nature of the cation sublattice. In this study, the authors used the extended x-ray absorption fine structure (EXAFS) spectroscopy to gain insights ... Read more
Structural and electronic properties of lithium intercalated graphite LiC6

Author: Kganyago, KR ; Ngoepe, PE Date: Nov 2003 The lattice properties and electronic structure of graphite and LiC6 within the most widely used density-functional theory implementation, the local density approximation (LDA) are calculated. Improvements to the LDA in the form of a generalized ... Read more
Structural properties of gold clusters at different temperatures

Author: Mahladisa, MA ; Ackermann, L ; Ngoepe, PE Date: Sep 2005 A series of gold clusters consisting of aggregates of from 13 to 147 atoms was studied using the Sutton-Chen type many-body potential in molecular dynamics simulations. The properties of these clusters at temperatures from 10 K to 1000 K were ... Read more
Voltage profile, structural prediction, and electronic calculations for MgxMo6S8

Author: Kganyago, KR ; Ngoepe, PE ; Catlow, CRA Date: 01 Mar 2003 A systematic computational investigation of the new Chevrel phase, MgxMo6S8 for 0<=x<=2, a candidate for a high-energy density cathode in prototype rechargeable magnesium (Mg) battery systems is performed. A study within the framework of both ... Read more

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Browsing by Author "Ngoepe, PE"

Browsing by Author "Ngoepe, PE"

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