• 复合物看作一个超分子,在B3LYP/6- 3 11G(dp)的水平上进行密度泛函计算,运用完全均衡校正进行超位误差校正(BSSE) 。

    The complexes were considered as supermolecules and calculated with DFT method at B3LYP/6-311G(d, p) level, and the basis set superposition error (BSSE) was corrected by the counterpoise method.

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  • 本文应用基于密度泛函理论第一性原理赝势,较系统研究体相和表面相,以及锂离子薄膜中的扩散行为。

    Based on the density functional theory, the first principles calculation was performed to investigate the bulk, surface copper and the diffusion in the copper thin film.

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  • 使用基于密度理论第一原理平面波赝势研究W原子结构稳定性电子结构性质。

    The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.

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  • 使用基于密度理论第一原理平面波赝势研究W原子结构稳定性电子结构性质。

    The structural stabilities and electronic structures of W atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory.

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