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A first principle Study for the comparison of Phonon Dispersion of Armchair Carbon and Silicon Nanotubes

机译:扶手椅碳和硅纳米岩晶振色散比较的第一原理研究

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Using first principles density functional theoretical calculations, the present paper reports a systematic study of phonon dispersion curves in pristine carbon (CNT) and silicon nanotubes (SiNT) having chirality (6,6) in the armchair configuration. Some of the phonon modes are found to have negative frequencies which leads to instability of the systems under study. The number of phonon branches has been found to be thrice as much as the number of atoms. The frequency of the higher optical bands varies from 1690 to 1957 cm~(-1) for CNT(6,6) while it is 596 to 658 cm~(-1) for SiNT.
机译:使用第一原理函数的理论计算,本文报告了在扶手椅配置中具有手性(6,6)的原始碳(CNT)和硅纳米管(SINT)中的声子分散曲线的系统研究。发现一些声子模式具有负频率,这导致了在研究中的系统的不稳定性。已发现声子分支的数量与原子数一样多。对于CNT(6,6),较高光带的频率在1690至1957cm〜(-1)中变化,而SINT为596至658cm〜(-1)。

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