Theoretical investigation on the cylinder-shaped N-66 cage
Publication in refereed journal

香港中文大學研究人員

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摘要Recent theoretical studies suggested that the stabilizing factors for large nitrogen cages tend to favor more five-membered rings, more three-membered rings and cylinder-shaped structure with large numbers of layers. Our present studies on the relative stability of all-nitrogen cages suggest that the stabilizing factors originate from the dispersion interactions. The cylinder-shaped of N-66 (with D-3h symmetry) has been studied in detail. The structure and energies are examined at the B3LYP/cc-pVDZ level. In addition, single-point energy calculations at the MP2/cc-pVDZ and the B3LYP/cc-pVTZ levels are carried out in order to determine whether or not dispersion interactions exist in N-66. To fully understand the bonding in this cage molecule, NBO and AIM analyses are performed. The results show that the dispersion interactions contribute to the stability of the cylinder-shaped N-66. Meanwhile, electrostatic potential analysis shows that N-66 has negative electrostatic potential on the outside and positive electrostatic potential inside the tube. As the eleventh member of the series (N-6)(n) (n = 1-30, with D-3h or D-3d symmetry alternatively), cylinder-shaped N-66 may also be a novel beeline nanotube which is environmentally friendly. This work is expected to impact a wide range of applications. (C) 2012 Elsevier B.V. All rights reserved.
著者Zhou HW, Beuve M, Yang F, Wong NB, Li WK
期刊名稱Computational and Theoretical Chemistry
出版年份2013
月份2
日期1
卷號1005
出版社Elsevier
頁次68 - 74
國際標準期刊號2210-271X
語言英式英語
關鍵詞Cylinder-shaped cage; Dispersion interaction; N-66 cage; Nanotube; Stabilizing factor
Web of Science 學科類別Chemistry; Chemistry, Physical; CHEMISTRY, PHYSICAL

上次更新時間 2020-27-10 於 00:18