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References (63)
-
D. Golberg, Y. Bando, O. Stéphan, K. Kurashima (1998)
Octahedral boron nitride fullerenes formed by electron beam irradiation -
Hong Wang, Jianfeng Jia, X. Pei, Hai-Shun Wu (2006)
Structure and stability of (ClBNH)n clustersChemical Physics Letters, 423
-
C. Zhan, J. Nichols, D. Dixon (2003)
Ionization Potential, Electron Affinity, Electronegativity, Hardness, and Electron Excitation Energy: Molecular Properties from Density Functional Theory Orbital EnergiesJournal of Physical Chemistry A, 107
-
B. Yao, W. Chen, Lina Liu, B. Ding, W. Su (1998)
Amorphous B-C-N semiconductorJournal of Applied Physics, 84
-
Nozaki, Itoh (1996)
Lattice dynamics of BC2N.Physical review. B, Condensed matter, 53 21
-
Weitao Yang, Wilfried Mortier (1986)
The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.Journal of the American Chemical Society, 108 19
-
Jianguang Wang, Li Ma, Jijun Zhao, Bao-lin Wang, Guanghou Wang (2008)
Stability and magnetic properties of transition metal atoms endohedral BnNn (n=12-28) cages.The Journal of chemical physics, 128 8
-
R. Zope, T. Baruah, M. Pederson, B. Dunlap (2004)
Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cagesChemical Physics Letters, 393
-
C. Adamo, V. Barone (1999)
Toward reliable density functional methods without adjustable parameters: The PBE0 modelJournal of Chemical Physics, 110
-
T. Oku, A. Nishiwaki, I. Narita, M. Gonda (2003)
Formation and structure of B24N24 clustersChemical Physics Letters, 380
-
D. Kirin, P. D’yachkov (2001)
Electronic Structure of Carbyne and C1– x(BN)x(x= 0, 1, 1/3) and GaAs Nanotubes as Determined by the Full-Potential Linear Augmented-Cylindrical-Wave MethodDoklady Physical Chemistry, 380
-
L. Goodman, Vojislava Pophristic, F. Weinhold (1999)
Origin of Methyl Internal Rotation BarriersChemInform, 31
-
X. Blase, J. Charlier, A. Vita, R. Car (1999)
Structural and electronic properties of composite BxCyNz nanotubes and heterojunctionsApplied Physics A, 68
-
U. Salzner, P. Schleyer (1993)
Generalized anomeric effects and hyperconjugation in CH2(OH)2, CH2(SH)2, CH2(SeH)2, and CH2(TeH)2Journal of the American Chemical Society, 115
-
Xiao-Ying Cui, Binsheng Yang, Hai-Shun Wu (2010)
Ab initio investigation of hydrogenation of (BN)16: A comparison with that of (BN)12Journal of Molecular Structure-theochem, 941
-
Hai-Shun Wu, Xiao-hong Xu, D. Strout, H. Jiao (2005)
The structure and stability of B36N36 cages: a computational studyJournal of Molecular Modeling, 12
-
D. Strout (2000)
Structure and Stability of Boron Nitrides: Isomers of B12N12ChemInform, 31
-
Yuegang Zhang, H. Gu, K. Suenaga, S. Iijima (1997)
Heterogeneous growth of BCN nanotubes by laser ablationChemical Physics Letters, 279
-
G. Rouzbehani, A. Boshra, Ahmad Seif (2009)
B24N24 nanocages: a GIAO density functional theory study of 14N and 11B nuclear magnetic shielding and electric field gradient tensorsMonatshefte für Chemie - Chemical Monthly, 140
-
N. Banavali, Alexander MacKerell (2001)
Reevaluation of stereoelectronic contributions to the conformational properties of the phosphodiester and N3'-phosphoramidate moieties of nucleic acids.Journal of the American Chemical Society, 123 28
-
N. Karachi, A. Boshra, Siamak Jadidi (2011)
DFT based insights into reactivity descriptors of encapsulated B24N24 nanocagesStructural Chemistry, 22
-
H. Nozaki, S. Itoh (1996)
Structural stability of BC2NJournal of Physics and Chemistry of Solids, 57
-
Z. Weng-Sieh, K. Cherrey, N. Chopra, X. Blase, Y. Miyamoto, Á. Rubio, M. Cohen, S. Louie, A. Zettl, R. Gronsky (1995)
Synthesis of BxCyNz nanotubules.Physical review. B, Condensed matter, 51 16
-
M. Kawaguchi (1997)
B/C/N Materials Based on the Graphite NetworkAdvanced Materials, 9
-
Z. Slanina, M.-L. Sun, Shyi-Long Lee (1997)
Computations of boron and boron-nitrogen cagesNanostructured Materials, 8
-
M. Watanabe, T. Sasaki, S. Itoh, K. Mizushima (1996)
Structural and electrical characterization of BC2N thin filmsThin Solid Films
-
E. Gal'pern, V. Pinyaskin, I. Stankevich, L. Chernozatonskii (1997)
HETEROATOMIC NANOTUBES WITH QUASI-ONE-DIMENSIONAL SUPERLATTICE STRUCTUREJournal of Physical Chemistry B, 101
-
Shu-hong Xu, Mingyu Zhang, Yuanyuan Zhao, Baoguo Chen, Jian Zhang, Chia-Chung Sun (2006)
Theoretical study for (BN)10 isomers and (BN)nC20 − 2n ring structuresChemical Physics Letters, 418
-
Y. Lan, W. Cheng, Dongsheng Wu, Li Xuanfu, Hao Zhang, Y. Gong, Jie Shen, F. Li (2005)
Theoretical studies of third-order nonlinear optical response for B12N12, B24N24 and B36N36 clustersJournal of Molecular Structure-theochem, 730
-
S. Alexandre, R. Nunes, H. Chacham (2002)
Energetics of the formation of dimers and solids of boron nitride fullerenesPhysical Review B, 66
-
Hai-Shun Wu, H. Jiao (2004)
What is the most stable B24N24 fullereneChemical Physics Letters, 386
-
A. Boshra, M. Monajjemi, M. Aghaie, H. Aghaie (2010)
Density Functional Theory Investigation of Natural Bond Orbital Population Analysis and Gauge-Including Atomic Orbital NMR Tensors of K@B 36 N 36Journal of Computational and Theoretical Nanoscience, 7
-
Hai-Shun Wu, Xiao-hong Xu, Fu-qiang Zhang, H. Jiao (2003)
New Boron Nitride B24N24 NanotubeJournal of Physical Chemistry A, 107
-
J. Pattanayak, and Kar, S. Scheiner (2001)
Boron−Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x (x = 1−7)Journal of Physical Chemistry A, 105
-
A. Becke (1993)
Density-functional thermochemistry. III. The role of exact exchangeJournal of Chemical Physics, 98
-
E. Gal'pern, I. Stankevich, A. Chistyakov, L. Chernozatonskii (1999)
Molecular and electronic structure of several heterofullerene BNC58 and B2N2C56 oligomers and [B2N2C56]n macromoleculeRussian Chemical Bulletin, 48
-
J. Pattanayak, T. Kar, S. Scheiner (2002)
Boron-Nitrogen (BN) Substitution of Fullerenes: C60 to C12B24N24 CBN BallJournal of Physical Chemistry A, 106
-
A. Reed, F. Weinhold (1986)
On the role of d orbitals in sulfur hexafluorideJournal of the American Chemical Society, 108
-
K. Rogers, P. Fowler, G. Seifert (2000)
Chemical versus steric frustration in boron nitride heterofullerene polyhedraChemical Physics Letters, 332
-
Y. Miyamoto, M. Cohen, S. Louie (1995)
Ab initio calculation of phonon spectra for graphite, BN, and BC2N sheets.Physical review. B, Condensed matter, 52 20
-
A. Reed, F. Weinhold, L. Curtiss, David Pochatko (1986)
Natural bond orbital analysis of molecular interactions: Theoretical studies of binary complexes of -
D. Strout (2004)
Fullerene-like cages versus alternant cages: isomer stability of B13N13, B14N14, and B16N16Chemical Physics Letters, 383
-
A. Oliaey, A. Boshra, Mahyar Khavary (2010)
Spin polarized bonding analysis of endohedral boron nitride nanocages: Density functional theory studyPhysica E-low-dimensional Systems & Nanostructures, 42
-
R. Stowasser, R. Hoffmann (1999)
What Do the Kohn−Sham Orbitals and Eigenvalues Mean?Journal of the American Chemical Society, 121
-
X. Blase, J. Charlier, A. Vita, R. Car (1997)
Theory of composite BxCyNz nanotube heterojunctionsApplied Physics Letters, 70
-
S. Alexandre, M. Mazzoni, H. Chacham (1999)
Stability, geometry, and electronic structure of the boron nitride B36N36 fullereneApplied Physics Letters, 75
-
Y. Tateyama, T. Ogitsu, K. Kusakabe, S. Tsuneyuki, S. Itoh (1997)
Proposed synthesis path for heterodiamond BC 2 NPhysical Review B, 55
-
V. Pokropivny, V. Skorokhod, G. Oleinik, A. Kurdyumov, T. Bartnitskaya, A. Pokropivny, A. Sisonyuk, Dmitry Sheichenko (2000)
Boron Nitride Analogs of Fullerenes (the Fulborenes), Nanotubes, and Fullerites (the Fulborenites)IEEE Journal of Solid-state Circuits, 154
-
Mei-Ling Sun, Z. Slanina, Shyi-Long Lee (1995)
Square/hexagon route towards the boron-nitrogen clustersChemical Physics Letters, 233
-
Chengteh Lee, Weitao Yang, R. Parr (1988)
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.Physical review. B, Condensed matter, 37 2
-
Y. Miyamoto, Y. Miyamoto, Á. Rubio, Á. Rubio, M. Cohen, M. Cohen, S. Louie, S. Louie (1994)
Chiral tubules of hexagonal BC2N.Physical review. B, Condensed matter, 50 7
-
H. Nozaki, S.-I. Itho (1996)
Lattice dynamics of a layered material BC2NPhysica B-condensed Matter, 219
-
P. Redlich, J. Loeffler, P. Ajayan, J. Bill, F. Aldinger, M. Rühle (1996)
BCN nanotubes and boron doping of carbon nanotubesChemical Physics Letters, 260
-
Eunja Kim, T. Pang, W. Utsumi, V. Solozhenko, Yusheng Zhao (2007)
Cubic phases of B C 2 N : A first-principles studyPhysical Review B, 75
-
A. Ivanovskii (1997)
Boron and its compounds with nonmetals: chemical bonding and the electronic propertiesRussian Chemical Reviews, 66
-
Amy Liu, Amy Liu, R. Wentzcovitch, R. Wentzcovitch, Marvin Cohen, Marvin Cohen (1989)
Atomic arrangement and electronic structure of BC2N.Physical review. B, Condensed matter, 39 3
-
A. Oliaey, A. Boshra (2013)
DFT study of [Fe@B36N36]n+ (n=2, 3) endohedral nanocages: Chemical reactivity, NBO analysis and thermochemistryPhysica E-low-dimensional Systems & Nanostructures, 52
-
A. Rajagopal, J. Callaway (1973)
Inhomogeneous Electron GasPhysical Review B, 7
-
M. Terrones, N. Grobert, H. Terrones (2002)
Synthetic routes to nanoscale BxCyNz architecturesCarbon, 40
-
T. Kar, J. Ángyán, A. Sannigrahi (2000)
Comparison of ab Initio Hartree−Fock and Kohn−Sham Orbitals in the Calculation of Atomic Charge, Bond Index, and ValenceJournal of Physical Chemistry A, 104
-
J. Chocholousová, V. Špirko, P. Hobza (2004)
First local minimum of the formic acid dimer exhibits simultaneously red-shifted O?H?O and improper blue-shifted C?H?O hydrogen bondsPhysical Chemistry Chemical Physics, 6
-
Vojislava Pophristic, L. Goodman (2001)
Hyperconjugation not steric repulsion leads to the staggered structure of ethaneNature, 411
-
R. Hoffmann (1998)
QUALITATIVE THINKING IN THE AGE OF MODERN COMPUTATIONAL CHEMISTRY : OR WHAT LIONEL SALEM KNOWSJournal of Molecular Structure-theochem, 424
- Publisher
- Wiley
- Copyright
- Copyright © 2015 Wiley Periodicals, Inc.
- ISSN
- 1042-7163
- eISSN
- 1098-1071
- DOI
- 10.1002/hc.21240
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Abstract
ABSTRACT We modeled and studied three types of novel B12C24N12 cages. The structure of these cages was inspired by those of BC2N nanotubes and the B24N24 fulborene skeleton. Density functional theory was used to investigate the various properties of the cages. All three isomers of B12C24N12 were vibrationally stable. The highest occupied molecular orbital‐lowest unoccupied molecular orbital band gap was dependent on the BC2N cage type. The B12C24N12‐II cage was the most favorable nanocage and exhibited a large electric dipole moment. Natural bonding orbital (NBO) analysis confirmed the existence of lone pairs and unoccupied orbitals in the B12C24N12 cages. New donor–acceptor interactions of natural MOs (Molecular Orbitals) were observed in BC2N nanocages. The NBO and atomic polar tensor charges appeared to be fairly well correlated, showing that atomic charges can be obtained at a lower computational cost in this way.
Journal
Heteroatom Chemistry – Wiley
Published: Mar 1, 2015