期刊
NANO LETTERS
卷 9, 期 3, 页码 975-979出版社
AMER CHEMICAL SOC
DOI: 10.1021/nl802847p
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资金
- Spain's Ministry of Science and Innovation Ramon y Cajal program [TEC2006-13731-C02-01]
The energetic cost of creating a defect within a host material Is given by the formation energy, Here we present a formulation allowing the calculation of formation energies In one-dimensional nanostructures which overcomes the difficulties Involved in applying the bulk formalism and the possible passivation of the surface. We also develop a formula for the Madelung correction for general dielectric tensors. We apply this formalism to the technologically Important case of Al-nanoparticle-catalyzed Si nanowires, obtaining Al concentrations significantly larger than In their bulk counterparts and predicting the fast consumption of the nanoparticles when the wires are grown on n-type substrates.
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