Electronic and Optical Properties of Β-Graphyne Nanotubes and Their BN Analogues

Supplementary material

Electronic and optical properties of β-graphyne nanotubes and their BN analogues

Jiangni Yun[*, ]Yanni Zhang, Junfeng Yan, Wu Zhao, Zhiyong Zhang

School of Information Science and Technology, Northwest University, Xi’an, 710127, China

Table S1 The average bond lengths of armchair β-GNTs both in circumferential (ⓒ) and axial (ⓐ) directions (unit is given in Å).

Structure / (2,0) / (3,0) / (4,0) / (5,0) / (6,0) / (7,0) / (8,0) / (9,0)
Bondⓒ / Single / 1.4050 / 1.4039 / 1.4032 / 1.4030 / 1.4028 / 1.4028 / 1.4026 / 1.4026
Aromatic / 1.4716 / 1.4680 / 1.4661 / 1.4653 / 1.4648 / 1.4645 / 1.4642 / 1.4641
Triple / 1.2383 / 1.2352 / 1.2332 / 1.2321 / 1.2314 / 1.2312 / 1.2311 / 1.2310
Bondⓐ / Single / 1.4034 / 1.4028 / 1.4027 / 1.4027 / 1.4026 / 1.4027 / 1.4025 / 1.4025
Aromatic / 1.4662 / 1.4653 / 1.4649 / 1.4645 / 1.4642 / 1.4641 / 1.4640 / 1.4639
Triple / 1.2332 / 1.2321 / 1.2316 / 1.2313 / 1.2311 / 1.2310 / 1.2309 / 1.2308

Table S2 The average bond lengths of zigzag β-BNyne NTs both in circumferential (ⓒ) and axial (ⓐ) directions (unit is given in Å).

Structure / (2,2) / (3,3) / (4,4) / (5,5) / (6,6) / (7,7) / (8,8) / (9,9)
Bondⓒ / Single / 1.4050 / 1.4043 / 1.4039 / 1.4037 / 1.4037 / 1.4036 / 1.4035 / 1.4035
Aromatic / 1.5215 / 1.5192 / 1.5183 / 1.5179 / 1.5172 / 1.5170 / 1.5166 / 1.5164
Triple / 1.2694 / 1.2686 / 1.2683 / 1.2682 / 1.2681 / 1.2680 / 1.2680 / 1.2679
Bondⓐ / Single / 1.4039 / 1.4037 / 1.4035 / 1.4035 / 1.4034 / 1.4035 / 1.4034 / 1.4034
Aromatic / 1.5179 / 1.5170 / 1.5167 / 1.5165 / 1.5164 / 1.5164 / 1.5163 / 1.5162
Triple / 1.2685 / 1.2681 / 1.2680 / 1.2679 / 1.2679 / 1.2678 / 1.2678 / 1.2678

Table S3 The average bond lengths of armchair β-BNyne NTs both in circumferential (ⓒ) and axial (ⓐ) directions (unit is given in Å).

Structure / (2,0) / (3,0) / (4,0) / (5,0) / (6,0) / (7,0) / (8,0) / (9,0)
Bondⓒ / Single / 1.4085 / 1.4065 / 1.4053 / 1.4047 / 1.4044 / 1.4042 / 1.4040 / 1.4039
Aromatic / 1.5167 / 1.5204 / 1.5185 / 1.5180 / 1.5173 / 1.5166 / 1.5162 / 1.5160
Triple / 1.2787 / 1.2720 / 1.2701 / 1.2693 / 1.2684 / 1.2681 / 1.2680 / 1.2680
Bondⓐ / Single / 1.4054 / 1.4047 / 1.4042 / 1.4040 / 1.4038 / 1.4037 / 1.4036 / 1.4036
Aromatic / 1.5200 / 1.5175 / 1.5167 / 1.5162 / 1.5158 / 1.5156 / 1.5154 / 1.5153
Triple / 1.2698 / 1.2690 / 1.2685 / 1.2081 / 1.2680 / 1.2679 / 1.2679 / 1.2679

[*, ]* Corresponding author.

E-mail address: (J.Yun).