{"title":"线性增广柱面波法计算碳纳米管机电性能","authors":"P. D’yachkov","doi":"10.35745/afm2022v02.02.0006","DOIUrl":null,"url":null,"abstract":"Deformations of single-walled carbon nanotubes (SWNTs) change their band structure in the nanoelectromechanical systems. In this study, we investigated the response of the electronic structure of chiral and nonchiral SWNTs (8,7), (9,6), (10,5), (7,7), (11,0), (12,0), and (13,0) to twisting and axial tension modes by using the symmetrized linear augmented cylindrical wave technique. We showed that perturbations of the band structures depend on a “family” index p = (n1 − n2)mod 3 (where p = −1, 0 or 1). Twisting the semiconducting (8,7) tubule with p = 1 in the direction of the screw axis is accompanied by the large broadening of minimum gap E11 and narrowing of the second gap E22, while these gaps drastically change in the tubule (10,5) with p = −1. In these tubules, changing the direction of twisting leads to the reversal in direction of the gap shifts. Regardless of the twisting direction, in metallic (7,7) and quasi-metallic (9,6) SWNTs with p = 0, the E11 gap rapidly increases from 0.0 and 0.035 eV to about 1 eV. When twisting the zigzag tubules (13,0) p = 1 and (11,0) p = −1, the gaps E11 equal to about 0.8 eV increase and decrease by several hundredths of eV. On the contrary, the compression and extension of these tubules cause a sharp change in their band structure with approximately a twofold change in the gaps E11 and E22 and inversion in the sequence of the boundary bands. The similar deformation of the armchair nanotube (7,7) has practically no effect on its electronic levels. In the case of zigzag (12,0) p = 0 SWNT, all deformation modes transform the quasi-metallic tubule into the semiconductor.","PeriodicalId":14985,"journal":{"name":"Journal of Applied Biomaterials & Functional Materials","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2022-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"Electromechanical Property Calculation of Carbon Nanotubes Using Linear Augmented Cylindrical Wave Method\",\"authors\":\"P. D’yachkov\",\"doi\":\"10.35745/afm2022v02.02.0006\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Deformations of single-walled carbon nanotubes (SWNTs) change their band structure in the nanoelectromechanical systems. In this study, we investigated the response of the electronic structure of chiral and nonchiral SWNTs (8,7), (9,6), (10,5), (7,7), (11,0), (12,0), and (13,0) to twisting and axial tension modes by using the symmetrized linear augmented cylindrical wave technique. We showed that perturbations of the band structures depend on a “family” index p = (n1 − n2)mod 3 (where p = −1, 0 or 1). Twisting the semiconducting (8,7) tubule with p = 1 in the direction of the screw axis is accompanied by the large broadening of minimum gap E11 and narrowing of the second gap E22, while these gaps drastically change in the tubule (10,5) with p = −1. In these tubules, changing the direction of twisting leads to the reversal in direction of the gap shifts. Regardless of the twisting direction, in metallic (7,7) and quasi-metallic (9,6) SWNTs with p = 0, the E11 gap rapidly increases from 0.0 and 0.035 eV to about 1 eV. When twisting the zigzag tubules (13,0) p = 1 and (11,0) p = −1, the gaps E11 equal to about 0.8 eV increase and decrease by several hundredths of eV. On the contrary, the compression and extension of these tubules cause a sharp change in their band structure with approximately a twofold change in the gaps E11 and E22 and inversion in the sequence of the boundary bands. The similar deformation of the armchair nanotube (7,7) has practically no effect on its electronic levels. In the case of zigzag (12,0) p = 0 SWNT, all deformation modes transform the quasi-metallic tubule into the semiconductor.\",\"PeriodicalId\":14985,\"journal\":{\"name\":\"Journal of Applied Biomaterials & Functional Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2022-06-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Applied Biomaterials & Functional Materials\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.35745/afm2022v02.02.0006\",\"RegionNum\":4,\"RegionCategory\":\"医学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"BIOPHYSICS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Applied Biomaterials & Functional Materials","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.35745/afm2022v02.02.0006","RegionNum":4,"RegionCategory":"医学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"BIOPHYSICS","Score":null,"Total":0}
Electromechanical Property Calculation of Carbon Nanotubes Using Linear Augmented Cylindrical Wave Method
Deformations of single-walled carbon nanotubes (SWNTs) change their band structure in the nanoelectromechanical systems. In this study, we investigated the response of the electronic structure of chiral and nonchiral SWNTs (8,7), (9,6), (10,5), (7,7), (11,0), (12,0), and (13,0) to twisting and axial tension modes by using the symmetrized linear augmented cylindrical wave technique. We showed that perturbations of the band structures depend on a “family” index p = (n1 − n2)mod 3 (where p = −1, 0 or 1). Twisting the semiconducting (8,7) tubule with p = 1 in the direction of the screw axis is accompanied by the large broadening of minimum gap E11 and narrowing of the second gap E22, while these gaps drastically change in the tubule (10,5) with p = −1. In these tubules, changing the direction of twisting leads to the reversal in direction of the gap shifts. Regardless of the twisting direction, in metallic (7,7) and quasi-metallic (9,6) SWNTs with p = 0, the E11 gap rapidly increases from 0.0 and 0.035 eV to about 1 eV. When twisting the zigzag tubules (13,0) p = 1 and (11,0) p = −1, the gaps E11 equal to about 0.8 eV increase and decrease by several hundredths of eV. On the contrary, the compression and extension of these tubules cause a sharp change in their band structure with approximately a twofold change in the gaps E11 and E22 and inversion in the sequence of the boundary bands. The similar deformation of the armchair nanotube (7,7) has practically no effect on its electronic levels. In the case of zigzag (12,0) p = 0 SWNT, all deformation modes transform the quasi-metallic tubule into the semiconductor.
期刊介绍:
The Journal of Applied Biomaterials & Functional Materials (JABFM) is an open access, peer-reviewed, international journal considering the publication of original contributions, reviews and editorials dealing with clinical and laboratory investigations in the fast growing field of biomaterial sciences and functional materials.
The areas covered by the journal will include:
• Biomaterials / Materials for biomedical applications
• Functional materials
• Hybrid and composite materials
• Soft materials
• Hydrogels
• Nanomaterials
• Gene delivery
• Nonodevices
• Metamaterials
• Active coatings
• Surface functionalization
• Tissue engineering
• Cell delivery/cell encapsulation systems
• 3D printing materials
• Material characterization
• Biomechanics