两种碳纳米管介电常数和极化率的第一性原理研究

H. R. Sreepad
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摘要

对两个碳纳米管分别有54和72个碳原子进行了第一性原理计算。电子态密度表明材料具有金属性质。计算了C54和C72两种碳纳米管的介电常数。碳纳米管C54在X、Y、Z轴上的介电常数分别为7.06、6.28、14.53,其平均值为9.29。碳纳米管C72的介电常数沿X、Y、Z轴分别为167、168、737,其平均值为357。对碳纳米管C54在X、Y、Z轴上的极化率分别进行了估算,得到极化率分别为116(Å)3、111(Å)3和142(Å)3。在碳纳米管C72情况下,沿X、Y、Z轴极化率分别为171(Å)3、171(Å)3和173(Å)3。
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First-Principles Study of Dielectric Constant and Polarizability in Two Carbon Nanotubes
First-principles calculations have been carried out on two Carbon Nanotubes having 54 and 72 carbon atoms. The Electronic density of state reveals that the materials show metallic nature. Dielectric constant has been computed in case of Carbon Nanotubes C54 and C72. The value of dielectric constant in Carbon Nanotube C54 comes out to be 7.06, 6.28 and 14.53 along X, Y and Z axes respectively and its average value comes out to be 9.29. Value of dielectric constant in Carbon Nanotube C72 comes out to be 167, 168 and 737 along X, Y and Z axes respectively and its average value comes out to be 357. Polarizability of Carbon Nanotube C54 has been estimated and it comes out to be 116(Å)3, 111(Å)3 and 142(Å)3 along X, Y and Z axis respectively. Polarizability in case of Carbon Nanotube C72 comes out to be 171(Å)3, 171(Å)3 and 173(Å)3 along X, Y and Z axes respectively.
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