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| 2. |
- Bawa, Fathi, et al.
(författare)
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Competing pathways for MgO, CaO, SrO, and BaO nanocluster growth
- 2002
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Ingår i: Physical Chemistry Chemical Physics. - 1463-9084 .- 1463-9076. ; 4:103-108, s. 3042-3047
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Tidskriftsartikel (refereegranskat)abstract
- A comparative structure and stability study is performed on a sequence of (MgO)n , (CaO)n , (SrO)n and (BaO)nclusters, 44n412. The B3LYP functional is employed to seek preferred cluster growth pathways. Similarstabilities are found for two growth strategies, one producing rock-salt-like structures, and a second whichemploys stacks of hexagonal (MO)3 rings. Structures based on hexagonal rings are slightly preferred in the caseof MgO and BaO, while for CaO and SrO the rock salt structural analogue prevails. The shift in isomer stabilityorder is discussed in terms of packing of spheres. The small magnitude of the atomic size difference for oxygenand the corresponding metal atoms in the cluster implies preference for the rock salt structure. Larger jDRAjresult in a preference for hexagonal ring-based structures.
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| 3. |
- Bawa, Fathi, et al.
(författare)
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Limiting properties of (MgO)(n) and (CaO)(n) clusters
- 2001
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Ingår i: Physical Chemistry Chemical Physics. - 1463-9084 .- 1463-9076. ; 3:15, s. 3042-3047
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Tidskriftsartikel (refereegranskat)abstract
- The limiting behaviours of bond distances and binding energies are studied for small alkaline earth oxide clusters, employing the B3LYP density functional. Validation of the applicability of density functional theory is made on selected clusters by MP4 calculations. Basis set effects on cluster structures and binding energies are determined, and comparisons between (MgO)1–16 and (CaO)1–12 are made. For CaO, the need to include at least two d-polarisation functions for a proper description of the cluster binding energy is emphasised. Consistency in limiting binding energies for monolayers of MgO and CaO, determined here to be 8.3 eV and 9.2 eV respectively, in conjunction with MP4 calculations on (MgO)4, is employed to critically reassess claimed converged bulk binding energies for small cube-like MgO clusters.
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| 4. |
- Panas, Itai, 1959, et al.
(författare)
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Local signatures of high-T-c superconductivity - Possible origin of the pseudogap
- 1999
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Ingår i: Journal of Low Temperature Physics. - 0022-2291 .- 1573-7357. ; 17:3-4, s. 419-423
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Tidskriftsartikel (refereegranskat)abstract
- We have studied buffer ions induced holes clustering in the CuO2 plane by means of embedded cluster quantum chemistry calculations. This instability is suggested by Raman spectroscopy to be characteristic of the pseudo-gapped fermi surface at T
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