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1
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-
33846215048
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The C structure described in this communication, and elsewhere, with the name hexagonite is not to be confused with the inorganic mineral structure of the same name. The authors felt it appropriate to name the C structure, described herein, as hexagonite because of the special circumstance of its hexagonal symmetry space group (P6/mmm, #191), combined with its further 6-ness, as distinguished by its topological polygonality, given by n = 6, in which all of the smallest circuits in the corresponding network are hexagons.
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The C structure described in this communication, and elsewhere, with the name hexagonite is not to be confused with the inorganic mineral structure of the same name. The authors felt it appropriate to name the C structure, described herein, as hexagonite because of the special circumstance of its hexagonal symmetry space group (P6/mmm, #191), combined with its further 6-ness, as distinguished by its topological polygonality, given by n = 6, in which all of the smallest circuits in the corresponding network are hexagons.
-
-
-
-
6
-
-
3342937820
-
-
Wilcox, C. F., Jr.; Winstein, S.; McMillan, W. G. J. Am. Chem. Soc. 1960, 82, 5450-5454.
-
(1960)
J. Am. Chem. Soc
, vol.82
, pp. 5450-5454
-
-
Wilcox Jr., C.F.1
Winstein, S.2
McMillan, W.G.3
-
12
-
-
0018467666
-
-
Whangbo, M. H.; Hoffmann, R.; Woodward, R. B. Proc. R. Soc. A 1979, 366, 23-46.
-
(1979)
Proc. R. Soc. A
, vol.366
, pp. 23-46
-
-
Whangbo, M.H.1
Hoffmann, R.2
Woodward, R.B.3
-
13
-
-
33846251189
-
-
2.
-
2.
-
-
-
-
14
-
-
4644235273
-
-
Wang, Z.; Zhao, Y.; Tait, K.; Liao, X.; Schiferl, D.; Zha, C.; Downs, R. T.; Qian, J.; Zhu, Y.; Shen, T. Proc. Natl. Acad. Sci. (PNAS) 2004, 101 (38), 13699-13702.
-
(2004)
Proc. Natl. Acad. Sci. (PNAS)
, vol.101
, Issue.38
, pp. 13699-13702
-
-
Wang, Z.1
Zhao, Y.2
Tait, K.3
Liao, X.4
Schiferl, D.5
Zha, C.6
Downs, R.T.7
Qian, J.8
Zhu, Y.9
Shen, T.10
-
15
-
-
33846233061
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-
3) and thus cannot realistically be represented as a 3D metallic structure.
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3) and thus cannot realistically be represented as a 3D metallic structure.
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-
-
-
17
-
-
0024281859
-
-
Burroughes, J. H.; Jones, C. A.; Friend, R. H. Nature (London) 1988, 335, 137-141.
-
(1988)
Nature (London)
, vol.335
, pp. 137-141
-
-
Burroughes, J.H.1
Jones, C.A.2
Friend, R.H.3
-
19
-
-
20544463457
-
-
CASTEP (Cambridge Serial Total Energy Package) is a plane wave pseudopotential code, based upon density functional theory (DFT, that was used to optimize the hexagonite structure in the present report. Therefore, for the present implementation of CASTEP, used to optimize the structural parameters of hexagonite, the local density approximation (LDA) was used, ultrasoft pseudopotentials were employed, the basis set had an energy cutoff of 400 eV. and k-point sampling was done with a 10 × 10 × 4 mesh. The ultrasoft pseudopotentials used in the calculation are due to Vanderbilt (Vanderbilt, D. Soft Self-Consistent Pseudopotentials in a Generalized Eigenvalue Formalism. Phys. Rev. B 1990, 41 Rapid Communications, 7892-7895, The Brillouin zone was sampled at a density of 0.004 nm-1
-
-1.
-
-
-
-
20
-
-
0037171005
-
-
Segall, M. D.; Lindan, P. J. D.; Probert, M. J.; Pickard, C. J.; Hasnip, P. J.; Clark, S. J.; Payne, M. C. J. Phys.: Condens. Matter 2002, 14 (11), 2717-2743.
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, Issue.11
, pp. 2717-2743
-
-
Segall, M.D.1
Lindan, P.J.D.2
Probert, M.J.3
Pickard, C.J.4
Hasnip, P.J.5
Clark, S.J.6
Payne, M.C.7
-
21
-
-
33846210544
-
-
3.
-
3.
-
-
-
-
22
-
-
27944484029
-
-
Bucknum, M. J.; Stamatin, I.; Castro, E. A. Mol. Phys. 2005, 103 (20), 2707-2715.
-
(2005)
Mol. Phys
, vol.103
, Issue.20
, pp. 2707-2715
-
-
Bucknum, M.J.1
Stamatin, I.2
Castro, E.A.3
-
23
-
-
33846204255
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On a stability scale at which diamond is at the 0 of energy, the glitter allotrope of C, described in ref 22, has an energy of formation of 0.5116 eV/C atom above that of diamond, by the CASTEP optimization, under the local density approximation (LDA). In contrast, the hexagonite allotrope of C, described herein, has an energy of formation of 0.5343 eV/C atom above that of diamond by the same computational method.
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On a stability scale at which diamond is at the 0 of energy, the glitter allotrope of C, described in ref 22, has an energy of formation of 0.5116 eV/C atom above that of diamond, by the CASTEP optimization, under the local density approximation (LDA). In contrast, the hexagonite allotrope of C, described herein, has an energy of formation of 0.5343 eV/C atom above that of diamond by the same computational method.
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-
-
-
26
-
-
1542743726
-
-
Kroto, H. W.; Heath, J. R.; O'Brien, S. C.; Curl, R. F.; Smalley, R. E. Nature (London) 1985, 318, 162-163.
-
(1985)
Nature (London)
, vol.318
, pp. 162-163
-
-
Kroto, H.W.1
Heath, J.R.2
O'Brien, S.C.3
Curl, R.F.4
Smalley, R.E.5
-
29
-
-
0000091313
-
-
Merz, K. M., Jr.; Hoffmann, R.; Balaban, A. T. J. Am. Chem. Soc. 1987, 109, 6742-6751.
-
(1987)
J. Am. Chem. Soc
, vol.109
, pp. 6742-6751
-
-
Merz Jr., K.M.1
Hoffmann, R.2
Balaban, A.T.3
-
31
-
-
0010871157
-
Further Studies of Three-dimensional Nets
-
ACA Press: Pittsburgh, PA
-
Wells, A. F. Further Studies of Three-dimensional Nets; ACA Monograph #8, ACA Press: Pittsburgh, PA, 1979; pp 1-75.
-
(1979)
ACA Monograph
, vol.8
, pp. 1-75
-
-
Wells, A.F.1
-
32
-
-
43949151310
-
-
Balaban, A. T.; Klein, D. J.; Folden, C. A. Chem. Phys. Lett. 1994, 217, 266-270.
-
(1994)
Chem. Phys. Lett
, vol.217
, pp. 266-270
-
-
Balaban, A.T.1
Klein, D.J.2
Folden, C.A.3
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