Journal of Physical Chemistry A, volume 110, issue 23, pages 7441-7446
What Makes the Cylinder-Shaped N72 Cage Stable?
Publication type: Journal Article
Publication date: 2006-05-19
Journal:
Journal of Physical Chemistry A
Quartile SCImago
Q2
Quartile WOS
Q2
Impact factor: 2.9
ISSN: 10895639, 15205215
Physical and Theoretical Chemistry
Abstract
Recent theoretical studies have suggested that the stabilizing factors for large nitrogen cages tend to favor more five-membered rings, more three-membered rings, and cylindrical structures with large numbers of layers. One of the major issues in this study of the all-nitrogen molecule is the determination of what brings about the stabilizing factors. Herein, the cylinder-shaped molecule of N72 (D3d) has been studied in detail. The geometry and energies are examined at B3LYP/cc-pVDZ, and single-point energy calculations at MP2/cc-pVDZ are carried out for the purposes of determining relative thermodynamic stability. Natural bond order (NBO) analysis and atoms in molecules (AIM) analysis are applied to investigate the bonding properties of the cage molecule. The major result of this study is the identification of intramolecular interactions, whether it is at B3LYP/cc-pVDZ or at MP2/cc-pVDZ, as the dominant stabilizing factor for the large all-nitrogen cage. The length of the cylinder-shaped molecule is about 2.2 nm. N72 (D3d) might be one novel nanomaterial which is environment friendly, and as a beeline nanotube or a beeline "nano-bar", it is expected to impact a wide range of applications.
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Citations by publishers
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1 publication, 3.57%
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1 publication, 3.57%
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- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.
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Hongwei Z. et al. What Makes the Cylinder-Shaped N72 Cage Stable? // Journal of Physical Chemistry A. 2006. Vol. 110. No. 23. pp. 7441-7446.
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Hongwei Z., WONG N., ZHOU G., Tian A. What Makes the Cylinder-Shaped N72 Cage Stable? // Journal of Physical Chemistry A. 2006. Vol. 110. No. 23. pp. 7441-7446.
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TY - JOUR
DO - 10.1021/jp062214u
UR - https://doi.org/10.1021/jp062214u
TI - What Makes the Cylinder-Shaped N72 Cage Stable?
T2 - Journal of Physical Chemistry A
AU - Hongwei, Zhou
AU - WONG, NING-BEW
AU - ZHOU, GE
AU - Tian, Anmin
PY - 2006
DA - 2006/05/19 00:00:00
PB - American Chemical Society (ACS)
SP - 7441-7446
IS - 23
VL - 110
SN - 1089-5639
SN - 1520-5215
ER -
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@article{2006_Hongwei,
author = {Zhou Hongwei and NING-BEW WONG and GE ZHOU and Anmin Tian},
title = {What Makes the Cylinder-Shaped N72 Cage Stable?},
journal = {Journal of Physical Chemistry A},
year = {2006},
volume = {110},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://doi.org/10.1021/jp062214u},
number = {23},
pages = {7441--7446},
doi = {10.1021/jp062214u}
}
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Hongwei, Zhou, et al. “What Makes the Cylinder-Shaped N72 Cage Stable?.” Journal of Physical Chemistry A, vol. 110, no. 23, May. 2006, pp. 7441-7446. https://doi.org/10.1021/jp062214u.