Tuning Electronic Structures of BN and C Double-Wall Hetero-Nanotubes

Table 1

(a) Calculated bond lengths ( and ) in the direction of the tube axis () and in the perpendicular direction (), intertube spacing (), the unit being , the binding energy (), and the forming energy () in kJ/mol of different geometrically optimized armchair double-wall hetero-nanotube optimizations. (b) Calculated bond lengths ( and ) in the perpendicular direction (), intertube spacing (), the unit being , the binding energy ( kJ/mol) and the forming energy ( kJ/mol) kJmol⁻¹, and GGA band gap ( eV) of different geometrically optimized zigzag double-wall hetero-nanotube optimizations. (c) The calculated bond lengths ( and ) of various double-wall hetero-nanotubes, in the direction of the tube axis () and in the perpendicular direction (), and intertube spacing () of different geometrically optimized double-wall hetero-nanotube optimizations; the unit is .

(a)

CNT(5, 5)@BNNT(8, 8)	1.385	1.418	1.540	1.471	2.60	−761.89	12.537
CNT(5, 5)@BNNT(9, 9)	1.420	1.434	1.473	1.453	2.97	−773.74	−0.493
CNT(5, 5)@BNNT(10, 10)	1.435	1.441	1.439	1.441	3.45	−774.41	−2.450
CNT(5, 5)@BNNT(11, 11)	1.441	1.443	1.438	1.441	4.08	−772.29	−1.455
CNT(5, 5)@BNNT(12, 12)	1.436	1.440	1.444	1.442	4.83	−769.60	−0.023
CNT(5, 5)@BNNT(13, 13)	1.434	1.440	1.448	1.444	5.54	−768.83	−0.013
CNT(6, 6)@BNNT(10, 10)	1.416	1.431	1.473	1.453	3.03	−777.50	−0.641
CNT(6, 6)@BNNT(11, 11)	1.433	1.440	1.446	1.445	3.49	−778.17	−2.689
CNT(6, 6)@BNNT(12, 12)	1.440	1.444	1.439	1.441	4.15	−775.66	−1.376
CNT(7, 7)@BNNT(12, 12)	1.431	1.438	1.448	1.445	3.50	−780.77	−2.657

(b)

CNT(6, 0)@BNNT(13, 0)	1.439	1.466	2.947	−763.81	−0.173	Metallic
CNT(6, 0)@BNNT(14, 0)	1.450	1.452	3.260	−765.74	−2.488	Metallic
CNT(6, 0)@BNNT(15, 0)	1.450	1.447	3.601	−765.55	−2.678	Metallic
CNT(6, 0)@BNNT(16, 0)	1.458	1.445	4.043	−764.40	−1.919	Metallic
CNT(6, 0)@BNNT(17, 0)	1.458	1.443	4.412	−762.85	−0.705	Metallic
CNT(7, 0)@BNNT(14, 0)	1.431	1.466	2.987	−768.25	−0.271	0.146
CNT(7, 0)@BNNT(15, 0)	1.440	1.453	3.240	−769.60	−2.457	0.247
CNT(7, 0)@BNNT(16, 0)	1.446	1.446	3.670	−769.50	−2.685	0.302
CNT(7, 0)@BNNT(17, 0)	1.449	1.443	3.979	−768.25	−1.829	0.281
CNT(7, 0)@BNNT(18, 0)	1.449	1.442	4.444	−766.51	−0.731	0.262
CNT(8, 0)@BNNT(16, 0)	1.439	1.453	3.288	−773.45	−2.467	0.492
CNT(8, 0)@BNNT(17, 0)	1.444	1.446	3.636	−772.49	−2.581	0.558
CNT(9, 0)@BNNT(17, 0)	1.436	1.453	3.305	−775.66	−2.395	0.034
CNT(9, 0)@BNNT(18, 0)	1.443	1.445	3.627	−775.09	−2.608	0.027
CNT(10, 0)@BNNT(18, 0)	1.434	1.452	3.368	−777.78	−2.471	0.805
CNT(10, 0)@BNNT(19, 0)	1.441	1.444	3.603	−777.11	−2.571	0.811
CNT(11, 0)@BNNT(20, 0)	1.442	1.444	3.610	−776.15	−2.558	0.814
CNT(11, 0)@BNNT(21, 0)	1.441	1.442	3.976	−777.30	−1.799	0.808

(c)

CNT(5, 5)@BNNT(10, 10)
(V/Å)	0	0.1	0.25
	1.435	1.433–1.437	1.439–1.431
	1.435	1.434–1.436	1.433–1.440
	1.439	1.434–1.440	1.429–1.447
	1.441	1.447–1.472	1.438–1.508
	3.592	3.614	3.697
	3.602	3.597	3.581
CNT(5, 5)
(V/Å)	0	0.1	0.25 (distortion)
	1.425	1.424–1.428	1.421–1.437
	1.426	1.426–1.431	1.392–1.476
BNNT(10, 10)
(V/Å)	0	0.1	0.25
	1.436	1.435–1.437	1.436–1.444
	1.452	1.447–1.452	1.432–1.457