1 article(s) from Rignanese, Gian-Marco
- Full Research Paper
- Published 02 Jun 2015
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Figure 1: Electronic density isosurfaces (red) of the HOMO−1, HOMO, LUMO and LUMO+1 molecular orbitals of BDA...
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Figure 2: Projected density of states (a,b) and conductance (c) of benzene-diamine (BDA). The PDOS for the di...
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Figure 3: Total molecular PDOS (red line) and conductance (black line) of BDA. The total molecular PDOS is th...
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Figure 4: Electronic density isosurfaces (red) of the HOMO−1, HOMO, LUMO and LUMO+1 molecular orbitals of BDT...
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Figure 5: Projected density of states (a,b,c) and conductance (d) of benzene-dithiol in the pyramidal geometr...
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Figure 6: Scheme representing the integration volume (shadowed area passing through the two S atoms of the BD...
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Figure 7: Projected density of states (a,b,c,d) and conductance (e) of benzene-dithiol in the hollow geometry...
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Figure 8: Using the Marzari–Vanderbilt algorithm, three different sets of Wannier functions (WFs) with compar...
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