R. Q. Zhang

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The quantum confinement and electronic properties of silicon nanowires (SiNWs) under an external strain field ε and an electric field E-as well as both (ε plus E)-are systematically investigated using density functional theory. These two fields exist in working environments of integrated circuits. It is found that both ε and E lead to a drop of the band gap(More)
We show here that an economic basis set can describe nucleic acid base pairs involving the hydrogen bond interactions in density functional calculations. The economic basis set in which the polarization function is added only to oxygen and nitrogen atoms of strong electronegativity can predict reliable geometric structures and dipole moment of nucleic acid(More)
It has been previously reported that the system of single Pt atoms embedded in N-vacancy (V(N)) sites on the TiN(100) surface (Pt-TiN) could be a promising catalyst for proton exchange membrane fuel cells (PEM FCs). The adsorption of molecules on Pt-TiN is an important step, when it is incorporated as the anode or cathode of PEM FCs. Utilizing first(More)
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