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运用第一原理分子动力学方法系统研究了铋纳米管的稳定性和电子性质 .发现铋纳米管的应变能 (StrainEnergy)符合经典的 1/R2 规律 .铋纳米管的能隙在 0 .7— 0 .8eV左右 ,具有半导体的特性. A first principle molecular dynamics with density functional theory and ultra-soft pseudopotential has been performed on the bismuth nanotubes. The strain energies are found to follow the classical 1/R 2 strain law. The bismuth nanotubes are expected as semi-conductor with the band gaps around 0.7 - 0.8 eV. 相似文献
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We present an optimum metallic-bond scheme to study the geometric structures of sodium clusters Nan(n⩽15) systematically by combining the characteristics of metallic bonds and the first principle molecular dynamics simulation.
The scheme provides an optimum way to examine almost all stable structures of sodium clusters and to determine their ground
state structures. It is interesting to note that for the larger sodium clusters (13⩽n⩽15), there are some plane-like substructures on their surfaces, which resemble the fragments of the (110) plane with the
highest atomic area density in the bulk bcc sodium crystal. We also propose a possible way to understand the formation of
large icosahedral sodium clusters (1500<n<22000). 相似文献
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Theoretical investigations show that bismuth nanotubes are semiconductors for all diameters,For small diameter bismuth nanotubes,the band structures and bandgaps vary strongly with the strong hybridization effect.When the diameters are larger than 18A,the bandgaps of Bi(n,n) and (n,0) nanotubes approach 0.63eV,corresponding to the bandgap of bismuth sheet at the T point,Thus,bismuth nanotubes are expected to be a potential semiconductor nanomaterial in future nanoelectronics. 相似文献
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