關鍵字查詢 | 類別:期刊論文 | | 關鍵字:Infinite single-walled boron-nitride nanotubes studies by LGTO-PBC-DFT method

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1 97/2 化學系 王伯昌 教授 期刊論文 發佈 Infinite single-walled boron-nitride nanotubes studies by LGTO-PBC-DFT method , [97-2] :Infinite single-walled boron-nitride nanotubes studies by LGTO-PBC-DFT method期刊論文Infinite single-walled boron-nitride nanotubes studies by LGTO-PBC-DFT methodChou, Yu-ma; Wang, Houng-wei; Lin, Yih-jiun; Bo-Cheng Wang淡江大學化學學系BN nanotube; Zigzag; Armchair; PBC; DFTAmsterdam: Elsevier S.A.Diamond and Related Materials 18(2–3), pp.351–354Localized Gaussian type orbital-periodic boundary condition-density functional theory (LGTO-PBC-DFT) method was used to determine the electronic and detailed geometrical structures of (n, 0) zigzag type for n = 6 – 33 and (n, n) armchair type for n = 3 – 15 single-walled boron-nitride (BN) nanotubes with infinite tubular lengths. The calculations reveal that the calculated Eg (band gap between HOCO and LUCO) increases with increasing tubular diameter and eventually converge to 5.03 eV for BN nanotubes of larger tubular diameter. According to the calculated Egs, the BN nanotubes are semi-conductor and their conductivities are not sensitive to the tubular d
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