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Title: Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular B n (n = 20, 24, 28, and 32) fullerenes: A density functional investigation

Abstract

Geometries associated with relative stabilities and energy gaps of W@B n (n = 20, 24, 28, 32) are systematically investigated here by density functional theory. The calculated averaged atomic binding energies reveal that the W@B 20 has enhanced stability over other clusters. Interestingly, the irregular W@B 24 fullerene with bigger HOMO–LUMO gap is supposed to have stronger chemical activity. Moreover, the interactions between W and B24 cage is strongest one based upon the calculated binding energy between W and B cage, the doped W changes the properties of pure cages. Finally, the calculated dipoles of W@B n reveal that the irregular W@B 24 cage is a nonpolar molecule.

Authors:
 [1];  [1];  [2];  [3]
  1. Shanghai Dianji Univ. (China). Inst. of Applied Mathematics and Physics
  2. Univ. of Science and Technology of China, Hefei (China). National Synchrotron Radiation Lab.
  3. National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)
Publication Date:
Research Org.:
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States); Univ. of Science and Technology of China, Hefei (China); Shanghai Dianji Univ. (China)
Sponsoring Org.:
USDOE; National Natural Science Foundation of China (NNSFC); Shanghai Education Committee (China)
OSTI Identifier:
1482173
Grant/Contract Number:  
11179035; 12XKJC01
Resource Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 648; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhao, Run-Ning, Yuan, Yan-Hong, Han, Ju-Guang, and Duan, Yuhua. Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular Bn (n = 20, 24, 28, and 32) fullerenes: A density functional investigation. United States: N. p., 2016. Web. doi:10.1016/j.cplett.2016.01.052.
Zhao, Run-Ning, Yuan, Yan-Hong, Han, Ju-Guang, & Duan, Yuhua. Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular Bn (n = 20, 24, 28, and 32) fullerenes: A density functional investigation. United States. doi:10.1016/j.cplett.2016.01.052.
Zhao, Run-Ning, Yuan, Yan-Hong, Han, Ju-Guang, and Duan, Yuhua. Sat . "Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular Bn (n = 20, 24, 28, and 32) fullerenes: A density functional investigation". United States. doi:10.1016/j.cplett.2016.01.052. https://www.osti.gov/servlets/purl/1482173.
@article{osti_1482173,
title = {Geometries, stabilities, and electronic properties of tungsten encapsulated nanosize irregular Bn (n = 20, 24, 28, and 32) fullerenes: A density functional investigation},
author = {Zhao, Run-Ning and Yuan, Yan-Hong and Han, Ju-Guang and Duan, Yuhua},
abstractNote = {Geometries associated with relative stabilities and energy gaps of W@Bn (n = 20, 24, 28, 32) are systematically investigated here by density functional theory. The calculated averaged atomic binding energies reveal that the W@B20 has enhanced stability over other clusters. Interestingly, the irregular W@B24 fullerene with bigger HOMO–LUMO gap is supposed to have stronger chemical activity. Moreover, the interactions between W and B24 cage is strongest one based upon the calculated binding energy between W and B cage, the doped W changes the properties of pure cages. Finally, the calculated dipoles of W@Bn reveal that the irregular W@B24 cage is a nonpolar molecule.},
doi = {10.1016/j.cplett.2016.01.052},
journal = {Chemical Physics Letters},
number = ,
volume = 648,
place = {United States},
year = {2016},
month = {1}
}

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