The high-pressure behaviors of large-diameter single-walled boron nitride nanotubes (BNNTs) are studied by the first-principles method. One sp3-hybridized and three sp2/sp3-hybridized BN allotropes are obtained via compressing large diameter BNNTs. Due to the restricted movement of nonequivalent B and N atoms, the large BN nanotubes have a chance to form B-B and N-N bonds between intertubes under pressure, in addition to the common B-N bonds. The electron localization function and Mulliken's population analysis indicate the covalent nature of the B-B and N-N dimers. The electronic band structure and density of state calculations show a local conducting feature of tP24-BN and superhard semiconducting character of the other three allotropes with indirect band gaps of 1.28 – 3.13 eV.
References
1.
Y.
Shi
, C.
Hamsen
, X.
Jia
, K. K.
Kim
, A.
Reina
, M.
Hofmann
, A. L.
Hsu
, K.
Zhang
, H.
Li
, Z.
Juang
, M. S.
Dresselhaus
, L.
Li
, and J.
Kong
, Nano Lett.
10
, 4134
(2010
).2.
T.
Ishii
, T.
Sato
, Y.
Sekikawa
, and M.
Iwata
, J. Cryst. Growth
52
, 285
(1981
).3.
N. G.
Chopra
, R. J.
Luyken
, K.
Cherrey
, and V. H.
Crespi
, Science
269
, 966
(1995
).4.
D.
Golberg
, Y.
Bando
, Y.
Huang
, T.
Terao
, M.
Mitome
, C.
Tang
, and C.
Zhi
, ACS Nano
4
, 2979
(2010
).5.
H.
Zeng
, C.
Zhi
, Z.
Zhang
, X.
Wei
, X.
Wang
, W.
Guo
, Y.
Bando
, and D.
Golberg
, Nano Lett.
10
, 5049
(2010
).6.
7.
H.
Saitoh
and W. A.
Yarbrough
, Appl. Phys. Lett.
58
, 2228
(1991
).8.
Y.
Meng
, H. K.
Mao
, P. J.
Eng
, T. P.
Trainor
, M.
Newville
, M. Y.
Hu
, C.
Kao
, J.
Shu
, D.
Hausermann
, and R. J.
Hemley
, Nat. Mater.
3
, 111
(2004
).9.
Y.
Kimura
, T.
Wakabayashi
, K.
Okada
, T.
Wada
, and H.
Nishikawa
, Wear
232
, 199
(1999
).10.
Y.
Tian
, B.
Xu
, D.
Yu
, Y.
Ma
, Y.
Wang
, Y.
Jiang
, W.
Hu
, C.
Tang
, Y.
Gao
, K.
Luo
, Z.
Zhao
, L. M.
Wang
, B.
Wen
, J.
He
, and Z.
Liu
, Nature
493
, 385
(2013
).11.
X.
Blase
, A.
Rubio
, S. G.
Louie
, and M. L.
Cohen
, Eur. Phys. Lett.
28
, 335
(1994
).12.
Y.
Xu
and W. Y.
Ching
, Phys. Rev. B.
44
, 7787
(1991
).13.
B.
Wen
, J.
Zhao
, R.
Melnik
, and Y.
Tian
, Phys. Chem. Chem. Phys.
13
, 14565
(2011
).14.
C.
He
, L.
Sun
, C.
Zhang
, X.
Peng
, K.
Zhang
, and J.
Zhong
, Phys. Chem. Chem. Phys.
14
, 10967
(2012
).15.
Q.
Huang
, D.
Yu
, Z.
Zhao
, S.
Fu
, M.
Xiong
, Q.
Wang
, Y.
Gao
, K.
Luo
, J.
He
, and Y.
Tian
, J. Appl. Phys.
112
, 053518
(2012
).16.
X.
Jiang
, J.
Zhao
, and R.
Ahuja
, J. Phys. Condens. Matter
25
, 122204
(2013
).17.
Z.
Zhang
, M.
Lu
, L.
Zhu
, L.
Zhu
, Y.
Li
, M.
Zhang
, and Q.
Li
, Phys. Lett. A
378
, 741
(2014
).18.
J.
Dai
, X.
Wu
, J.
Yang
, and X. C.
Zeng
, J. Phys. Chem. Lett.
5
, 393
(2014
).19.
S.
Zhang
, Q.
Wang
, Y.
Kawazoe
, and P.
Jena
, J. Am. Chem. Soc.
135
, 18216
(2013
).20.
J.
Dai
, X.
Wu
, J.
Yang
, and X. C.
Zeng
, J. Phys. Chem. Lett.
4
, 3484
(2013
).21.
Q.
Johnson
and A. C.
Mitchell
, Phys. Rev. Lett.
29
, 1369
–1371
(1972
).22.
23.
E. D.
Miller
, D. C.
Nesting
, and J. V.
Badding
, Chem. Mater.
9
, 18
(1997
).24.
C.
Dellago
, P. G.
Bolhuis
, F. l. S.
Csajka
, and D.
Chandler
, J. Chem. Phys.
108
, 1964
(1998
).25.
J.
Wang
, C.
Chen
, and Y.
Kawazoe
, Phys. Rev. Lett.
106
, 075501
(2011
).26.
M.
Hu
, Z.
Zhao
, F.
Tian
, A. R.
Oganov
, Q.
Wang
, M.
Xiong
, C.
Fan
, B.
Wen
, J.
He
, D.
Yu
, H.-T.
Wang
, B.
Xu
, and Y.
Tian
, Sci. Rep.
3
, 1331
(2013
).27.
M.
Xiong
, C.
Fan
, Z.
Zhao
, Q.
Wang
, J.
He
, D.
Yu
, Z.
Liu
, B.
Xu
, and Y.
Tian
, J. Mater. Chem. C
2
, 7022
(2014
).28.
S. J.
Clark
, M. D.
Segall
, C. J.
Pickard
, P. J.
Hasnip
, M. J.
Probert
, K.
Refson
, and M. C.
Payne
, Z. Kristallogr.
220
, 567
(2005
).29.
D. R.
Hamann
, M.
Schlüter
, and C.
Chiang
, Phys. Rev. Lett.
43
, 1494
(1979
).30.
D. M.
Ceperley
and B. J.
Alder
, Phys. Rev. Lett.
45
, 566
(1980
).31.
J. P.
Perdew
and A.
Zunger
, Phys. Rev. B
23
, 5048
(1981
).32.
H. J.
Monkhorst
and J. D.
Pack
, Phys. Rev. B
13
, 5188
(1976
).33.
G.
Kresse
and D.
Joubert
, Phys. Rev. B
59
, 1758
(1999
).34.
J. P.
Perdew
, K.
Burke
, and M.
Ernzerhof
, Phys. Rev. Lett.
77
, 3865
(1996
).35.
G.
Kresse
and J.
Furthmüller
, Phys. Rev. B
54
, 11169
(1996
).36.
S.
Hao
, G.
Zhou
, W.
Duan
, J.
Wu
, and B.-L.
Gu
, J. Am. Chem. Soc.
130
, 5257
(2008
).37.
H.
Wang
, Q.
Li
, T.
Cui
, Y.
Ma
, and G.
Zou
, Solid. State. Commun.
149
, 843
(2009
).38.
J.
He
, E.
Wu
, H.
Wang
, R.
Liu
, and Y.
Tian
, Phys. Rev. Lett.
94
, 015504
(2005
).39.
Z.
Wu
, E.
Zhao
, H.
Xiang
, X.
Hao
, X.
Liu
, and J.
Meng
, Phys. Rev. B
76
, 054115
(2007
).40.
41.
J. K.
Burdett
and T. A.
McCormick
, J. Phys. Chem. A
102
, 6366
(1998
).42.
A.
Savin
, A. D.
Becke
, J.
Flad
, R.
Nesper
, H.
Preuss
, and H. G.
Von Schnering
, Angew. Chem. Int. Ed. Eng.
30
, 409
(1991
).43.
A.
Savin
, O.
Jepsen
, J.
Flad
, O. K.
Andersen
, H.
Preuss
, and H. G.
von Schnering
, Angew. Chem. Int. Ed. Eng.
31
, 187
(1992
).44.
S.
Shaik
, D.
Danovich
, B.
Silvi
, D. L.
Lauvergnat
, and P. C.
Hiberty
, Chemistry
11
, 6358
(2005
).45.
46.
F.
Gao
, J.
He
, E.
Wu
, S.
Liu
, D.
Yu
, D.
Li
, S.
Zhang
, and Y.
Tian
, Phys. Rev. Lett.
91
, 015502
(2003
).47.
X.
Guo
, L.
Li
, Z.
Liu
, D.
Yu
, J.
He
, R.
Liu
, B.
Xu
, Y.
Tian
, and H.
Wang
, J. Appl. Phys.
104
, 023503
(2008
).48.
X.
Chen
, H.
Niu
, D.
Li
, and Y.
Li
, Intermetallics
19
, 1275
(2011
).© 2017 Author(s).
2017
Author(s)
You do not currently have access to this content.