Вы находитесь на странице: 1из 2

Periodic Table of Carbon Nanotubes

zigzag (m=0)

(n,m)

(1,0)

(2,0)

(3,0)

(4,0)

(5,0)

(6,0)

(7,0)

(8,0)

(9,0)

(10,0)

(11,0)

(12,0)

(13,0)

(14,0)

(15,0)

(16,0)

(17,0)

dt ()
d:dR
Eg (eV)
T ()

0.78
1:1
5.484
4.26
0
4

1.57
2:2
8.717
4.26
0
8

2.35
3:3
0.740
4.26
0
12

3.13
4:4
1.494
4.26
0
16

3.92
5:5
2.570
4.26
0
20

4.70
6:6
0.185
4.26
0
24

5.48
7:7
1.087
4.26
0
28

6.27
8:8
1.463
4.26
0
32

7.05
9:9
0.082
4.26
0
36

7.83
10:10
0.827
4.26
0
40

8.62
11:11
1.017
4.26
0
44

9.40
12:12
0.046
4.26
0
48

10.18 13:13
0.663
4.26
0
52

10.97 14:14
0.778
4.26
0
56

11.75 15:15
0.030
4.26
0
60

12.54 16:16
0.552
4.26
0
64

13.32 17:17
0.629
4.26
0
68

(1,1)

1.36

1:3
0.0

2.46

ch

a1

30
4

arm

aC

air

(2,1)

(3,1)

(4,1)

(5,1)

(6,1)

(7,1)

(8,1)

(9,1)

(10,1)

(11,1)

(12,1)

(13,1)

(14,1)

(15,1)

(16,1)

(17,1)

2.07
1:1
2.523
11.28 19.1
28

2.82
1:1
3.594
15.37 13.9
52

3.59
1:3
0.267
6.51
10.9
28

4.36
1:1
1.319
23.74
8.9
124

5.14
1:1
1.821
27.95
7.6
172

5.91
1:3
0.110
10.73
6.6
76

6.69
1:1
0.947
36.42
5.8
292

7.47
1:1
1.188
40.67
5.2
364

8.25
1:3
0.058
14.97
4.7
148

9.04
1:1
0.737
49.16
4.3
532

9.82
1:1
0.877
53.42
4.0
628

10.60
1:3
0.036
19.22
3.7
244

11.38
1:1
0.603
61.92
3.4
844

12.16
1:1
0.693
66.18
3.2
964

12.94
1:3
0.024
23.48
3.0
364

13.73
1:1
0.510
74.69
2.8
1228

(2,2)

2.71

(n=

m)

2:6
0.0

2.46

30
8

(3,2)

(4,2)

(5,2)

(6,2)

(7,2)

(8,2)

(9,2)

(10,2)

(11,2)

(12,2)

(13,2)

(14,2)

(15,2)

(16,2)

3.41
1:1
1.975
18.58 23.4
76

4.15
2:2
2.146
11.28 19.1
56

4.89
1:3
0.114
8.87
16.1
52

5.65
2:2
1.139
15.37 13.9
104

6.41
1:1
1.380
34.89 12.2
268

7.18
2:6
0.067
6.51
10.9
56

7.95
1:1
0.836
43.26
9.8
412

8.72
2:2
0.990
23.74
8.9
248

9.50
1:3
0.041
17.23
8.2
196

10.27
2:2
0.665
27.95
7.6
344

11.05
1:1
0.766
60.14
7.1
796

11.83
2:6
0.027
10.73
6.6
152

12.61
1:1
0.553
68.61
6.2
1036

13.39
2:2
0.623
36.42
5.8
584

(3,3)

4.07

3:9
0.0

a2

2.46

30
12

metallic
tubes

semimetallic
tubes

semiconducting
tubes

(4,3)

(5,3)

(6,3)

(7,3)

(8,3)

(9,3)

(10,3)

(11,3)

(12,3)

(13,3)

(14,3)

(15,3)

(16,3)

4.77
1:1
1.509
25.93 25.3
148

5.48
1:1
1.529
29.84 21.8
196

6.22
3:3
0.057
11.28 19.1
84

6.96
1:1
0.980
37.89 17.0
316

7.72
1:1
1.104
41.99 15.3
388

8.47
3:3
0.043
15.37 13.9
156

9.24
1:1
0.744
50.26 12.7
556

10.00
1:1
0.844
54.43 11.7
652

10.77
3:9
0.030
6.51
10.9
84

11.54
1:1
0.604
62.80 10.2
868

12.31
1:1
0.678
67.00
9.5
988

13.09
3:3
0.021
23.74
8.9
372

13.86
1:1
0.510
75.42
8.4
1252

(4,4)

5.43

4:12
0.0

2.46

30
16

(5,4)

(6,4)

(7,4)

(8,4)

(9,4)

(10,4)

(11,4)

(12,4)

(13,4)

(14,4)

(15,4)

6.12
1:1
1.206
33.30 26.3
244

6.83
2:2
1.191
18.58 23.4
152

7.56
1:3
0.032
13.70 21.1
124

8.29
4:4
0.852
11.28 19.1
112

9.04
1:1
0.919
49.16 17.5
532

9.79
2:6
0.028
8.87
16.1
104

10.54
1:1
0.668
57.35 14.9
724

11.30
4:4
0.734
15.37 13.9
208

12.06
1:3
0.022
21.88 13.0
316

12.83
2:2
0.553
34.89 12.2
536

13.59
1:1
0.606
73.96 11.5
1204

(5,5)

6.78

5:15
0.0

The semi-empirical bandgap Eg is calculated following H. Yorikawa and S. Muramatsu, Phys. Rev. B 52,
2723 (1995) for the semiconducting tubes (no curvature effects; |Vppp|=2.7 and g=0.43) and A. Kleiner
and S. Eggert, Phys. Rev. B 63, 073408 (2001) for the semi-metallic tubes (includes curvature; |Vppp|=2.7).
All other values are evaluated from the expressions below.

2.46

30
20

(6,5)

(7,5)

(8,5)

(9,5)

(10,5)

(11,5)

(12,5)

(13,5)

(14,5)

(15,5)

7.47
1:1
1.000
40.67 27.0
364

8.18
1:1
0.978
44.51 24.5
436

8.90
1:3
0.020
16.14 22.4
172

9.63
1:1
0.749
52.38 20.6
604

10.36
5:5
0.788
11.28 19.1
140

11.11
1:3
0.020
20.15 17.8
268

11.86
1:1
0.604
64.51 16.6
916

12.61
1:1
0.649
68.61 15.6
1036

13.36
1:3
0.016
24.24 14.7
388

14.12
5:5
0.508
15.37 13.9
260

(6,6)

8.14

6:18
0.0

2.46

30
24

(7,6)

(8,6)

(9,6)

(10,6)

(11,6)

(12,6)

(13,6)

(14,6)

8.83
1:1
0.853
48.04 27.5
508

9.53
2:2
0.830
25.93 25.3
296

10.24
3:3
0.013
18.58 23.4
228

10.97
2:2
0.667
29.84 21.8
392

11.70
1:1
0.689
63.66 20.4
892

12.44
6:6
0.014
11.28 19.1
168

13.18
1:1
0.550
71.71 18.0
1132

13.93
2:2
0.581
37.89 17.0
632

(7,7)

9.50

7:21
0.0

2.46

30
28

2006 Atomistix A/S

(8,7)

(9,7)

(10,7)

(11,7)

(12,7)

(13,7)

(14,7)

10.18
1:1
0.743
55.42 27.8
676

10.88
1:1
0.722
59.22 25.9
772

11.59
1:3
0.009
21.03 24.2
292

12.31
1:1
0.600
67.00 22.7
988

13.04
1:1
0.613
70.95 21.4
1108

13.77
1:3
0.011
24.98 20.2
412

14.51
7:7
0.505
11.28 19.1
196

(8,8)

(9,8)

(10,8)

(11,8)

(12,8)

(13,8)

10.86
8:24
0.0
2.46
30
32

11.54
1:1
0.658
62.80 28.1
868

12.24
2:2
0.639
33.30 26.3
488

12.94
1:3
0.007
23.48 24.8
364

13.66
4:4
0.545
18.58 23.4
304

14.38
1:1
0.552
78.26 22.2
1348

(9,9)

(10,9)

(11,9)

(12,9)

(13,9)

12.21
9:27
0.0
2.46
30
36

12.90
1:1
0.590
70.18 28.3
1084

13.59
1:1
0.573
73.96 26.7
1204

14.30
3:3
0.005
25.93 25.3
444

15.01
1:1
0.498
81.67 24.0
1468

(10,10)

(11,10)

(12,10)

13.57 10:30
0.0
2.46
30
40

14.25
1:1
0.535
77.56 28.4
1324

14.95
2:2
0.520
40.67 27.0
728

(11,11)

(12,11)

14.93 11:33
0.0
2.46
30
44

15.61
1:1
0.489
84.94 28.6
1588

www.atomistix.com

Virtual NanoLab & Atomistix ToolKit


Virtual NanoLab (see screenshot to the right) is Atomistix' user-friendly software package
with unique features for simulation and analysis of the properties of nanoscale devices. The
program provides intuitive and comprehensive tools for gaining insight into the electronic
structure and transport properties of nanoscale systems in an easy-to-use graphical
interface.
The basic design idea of Virtual NanoLab is to allow users the opportunity to use state-ofthe-art atomic scale modelling in a simple and intuitive way. The engine behind Virtual
NanoLab is the Atomistix ToolKit (see detailed list of features bottom right) which provides
access to very advanced quantum-chemical modeling techniques. The program is however
designed such that it is not necessary to be an expert in quantum chemistry or electronic
structure calculations to use these methods; instead, the user can focus on the physical
properties of the systems under investigation, and let the program worry about the details
of the numerical models.
Both specialists and users without extensive training within the fields of many-body physics
and computer modelling can use Virtual NanoLab to obtain accurate predictions of the
physics and chemistry of nanoscale devices, and can thereby save large amounts of time
and money by simulating device performance before attempting actual implementation.
Virtual NanoLab has a solid foundation in over 10 years of research in theoretical physics,
quantum chemistry and electron transport theory. Through continued collaboration with
leading companies and academic institutions within these research fields, Atomistix
ensures that we can continue to offer the best technical products in the market of nanoscale
modeling.
The numerical engine behind Virtual NanoLab is the Atomistix ToolKit, a set of state-of-the-art
electronic structure methods integrated into the same software design.

Bloch function of a (4,4) carbon nanotube,


calculated and visualized in Virtual NanoLab.

For further information about Virtual NanoLab and Atomistix ToolKit,


please visit the Atomistix web site: www.atomistix.com

P Self-consistent density functional theory (DFT) description of molecules, crystals


and two-probe systems, with LDA & GGA functionals
P Non-equillibrium Green's function (NEGF) algorithm with complex contour integration for
calculation of currentvoltage characteristics under finite bias with open boundary conditions
P Transmission spectrum and density of states (DOS) for two-probe systems
P Spin-polarized calculation of spectra, transmission and current
P Multigrid method for two-probe systems with different left and right electrode materials
P Calculation of molecular orbitals, Bloch states, electron density and effective potentials
P k-point sampling of crystal and two-probe systems
P Localized numerical SIESTA orbitals for efficient DFT calculations
P Basis functions generated on-the-fly, allowing for custom optimization
P Database of pseudopotentials for the entire periodic table
P Conjugate gradient minimization/relaxation with analytic forces from DFT, also under bias
P Simulation of 3-terminal devices through an applied external potential
P Parallel support with algorithms especially optimized for transport calculations

Вам также может понравиться