教師資料查詢 | 類別: 期刊論文 | 教師: 王伯昌 WANG, BO-CHENG (瀏覽個人網頁)

標題:Infinite single-walled boron-nitride nanotubes studies by LGTO-PBC-DFT method
學年97
學期2
出版(發表)日期2009/02/01
作品名稱Infinite single-walled boron-nitride nanotubes studies by LGTO-PBC-DFT method
作品名稱(其他語言)
著者Chou, Yu-ma; Wang, Houng-wei; Lin, Yih-jiun; Bo-Cheng Wang
單位淡江大學化學學系
出版者Amsterdam: Elsevier S.A.
著錄名稱、卷期、頁數Diamond and Related Materials 18(2–3), pp.351–354
摘要Localized 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 diameter. Theoretically, the calculated bond length decreases with increasing tubular diameter. Based on our calculations, the bond length and angle do converge to 1.45 Å and 120 degree, respectively. Thus, the structures of BN nanotubes with the infinite tubular length approach the perfect hexagonal network when the tubular diameter increases. The calculated results also indicate that zigzag BN nanotubes with the tubular diameter larger than 18 Å display 3n properties in the calculated Eg, which is also obtained for zigzag carbon nanotubes.
關鍵字BN nanotube; Zigzag; Armchair; PBC; DFT
語言英文
ISSN0925-9635
期刊性質國外
收錄於SCI;EI;
產學合作
通訊作者Chou, Yu-ma; Bo-Cheng Wang
審稿制度
國別瑞士
公開徵稿
出版型式,紙本
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