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Hydrogen-saturated silicon nanowires heavily doped with interstitals and substitutional transition metals

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Figure 3. (a) Possible interstitial adsorption sites of transition-metal (red spheres) atoms labeled 1−5 in H-SiNW(N) for N = 45, 57, and 61 and (b) two alternative doping geometries.
Figure 4. Binding energy trend with respect to type of transition-metal atoms (Ti, V, Cr, Mn, Fe, and Co) in H-SiNW(N) for N = 45, 57, and 61 for the sites 1, 2 (subsurface), and 5 (core).
Figure 5. Electronic band structures of H-SiNW(N)+TM at site (1) for N = 45,57, and 61 and TM = Ti, V, Cr, Mn, Fe, and Co
Table 4. Bond Distances, Formation Energy, Magnetic Moment Per Cell, and Total Energy Di fference of Polarized and Unpolarized States of H-SiNW(61)+TM System for Subsurface Substitution
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