Abstract:We investigate the electronic and band structure for the (8 0) single-wall carbon nanotube (SWCNT) with a europium (Eu) and a uranium (U) atom outside by using the first-principles method with the density functional theory (DFT). The calculated band structure (BS), total density of state (TDOS), and projected density of state (PDOS) can elucidate the differences between the pure (8 0) SWCNT and the nuclei outside the SWCNT. The indirect band gaps are obtained when Eu and U atom are put outside the (8 0) CNT; they are 0.037 eV and 0.036 eV, respectively, which is much smaller than 0.851 eV for pure CNT.
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