Basis-set choice for DFT/NEGF simulations of carbon nanotubes

Abadir, G. B.; Walus, Konrad; Pulfrey, D.L.

doi:10.1007/s10825-009-0263-5

Cited by 45 publications

(18 citation statements)

References 13 publications

(29 reference statements)

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The basis set used in the ab initio simulations can significantly affect the results, even qualitatively, as we have previously demonstrated [23,24]. Therefore, we first made a test with the (9,0) tube, where we repeated the bare-tube simulations and the simulations with arginine using the double-zeta (DZ), double-zeta polarized (DZP), and single-zeta-polarized (SZP) basis sets.…”

Section: Simulated Structuresmentioning

confidence: 99%

Bias-dependent amino-acid-induced conductance changes in short semi-metallic carbon nanotubes

2009

View full text Add to dashboard Cite

Abstract.We study the interaction between short semi-metallic carbon nanotubes and different amino acids using molecular dynamics and ab initio (density functional theory/non-equilibrium Green's function) simulations. We identify two different mechanisms of nanotube-conductance-change upon adsorption of amino acids: one due to the change of the coordinates of the nanotube arising from van der Waals interaction forces with the adsorbed amino acid; and one due to electrostatic interactions, which appear only in the case of charged amino acids. We also find that the transport mechanism and the changes in the conductance of the tube upon amino-acid adsorption are bias-dependent.PACS number: 72.80.RJ Submitted to: Nanotechnology Bias-dependent conductance changes in short semi-metallic carbon nanotubes 2

show abstract

Section: Simulated Structuresmentioning

confidence: 99%

Bias-dependent amino-acid-induced conductance changes in short semi-metallic carbon nanotubes

2009

View full text Add to dashboard Cite

show abstract

“…The basis sets used the single-zeta polarized (SZP), and the double-zeta polarized (DZP). 20,21 The DZP is the mostly complete basis set we used, and therefore the one that best predicts the ground state of the system. 21 To understand the localization of electrons near the Fermi level, we have plotted the density of states profile of the three proposed models using the ATK-DFT.…”

Section: Resultsmentioning

confidence: 99%

Density of States of Single Walled Carbon Nanotubes in Long Energy Range: A Computational Comparative Study

Shah¹

2017

ECB

View full text Add to dashboard Cite

This paper reports the density of states (DOS) of chiral (4,1), armchair (4,4), and zigzag ((4,0) single-walled carbon nanotubes (SWCNTs) by using ab-initio Density Functional Theory (DFT). Our simulation results show the distinguishable features of three types of CNTs in terms of density of states (DOS), so that they can be fully exploited in nano-devices. The results are helpful for studying the working principles of the CNT-based electronic devices and designing new ones. IntroductionAmong one-dimensional nanostructures carbon nanotubes (CNTs) 1,2 are the most explored one and have attracted tremendous interest from both fundamental science and technological perspectives. CNT is a rolled one atom thick layer called graphene, where the length of the tube is larger than the tube diameter.3 These nanostructures are topologically simple and exhibit a rich variety of intriguing electronic properties such as metallic and semiconducting behaviour.3,4 Furthermore, these structures are atomically precise, meaning that each carbon atom is still three-fold coordinated without any dangling bonds. CNTs show a wide range of applications in the area of electronic, optics, medical, mechanics, and in many other industrial areas. 5-11Therefore, much attention has been given to the investigation of their electrical, vibrational and thermal properties of CNTs. 12-16The electronic transport properties of two-probe system of heterojunction formed by an (8, 0) CNT and an (8, 0) silicon carbide nanotube (siCNT) has been reported Liu et al., 17 whereas Anders Blom et al.18 investigated the InAs p-i-n junction and calculated the transport characteristics of the system using two different approaches. In this work, we calculated the density of states (DOS)of chiral, armchair and zigzag SWCNTs by using density function (DFT) calculation of atomistic toolkit (ATK) software. Results and DiscussionsThe carbon-carbon bond lengths of the simulated (4,1), (4,4) and (4,0) carbon nanotube structures are taken as 1.423 Å whereas the lengths of the central regions of the simulated sections are taken as 3 periods. The geometries of the simulated structures are shown in Figure 1a-1c. The DFT simulation parameters are selected to be the following: mesh cut-off energy is taken as 150 Ry, basis set is double zeta polarized with 0.001 Bohr radial sampling. Brillouin zone integration parameters of electrodes are taken as (1,1,1) and electrode temperature 300 K. These parameters are chosen to provide accurate results as reported earlier. 19 In DFT simulations, the electrodes are assumed to be repeated infinitely in the transport direction and to have bulk-like properties. The length of the electrodes is thus chosen to be sufficiently long to ensure that there is no interaction between the central region and the repeated images of the electrodes. The basis sets used the single-zeta polarized (SZP), and the double-zeta polarized (DZP). 20,21The DZP is the mostly complete basis set we used, and therefore the one that best predicts the ground state of the sy...

show abstract

“…A lot of theoretical and experimental studies showed that the electronic properties of nanotubes are mainly determined by the chirality and diameter of nanotube. The band structure calculation results show that single-walled carbon nanotubes have a conductor and semiconductor properties, which has been confirmed by experiment [7][8][9][10]. Part of single-walled silicon nanotubes were studied by using first-principles method and molecular dynamics method [11][12][13][14][15].…”

Section: Introductionmentioning

confidence: 82%

Effects of Modeling Method on Prediction of Electronic Properties of Carbon Nantobues and Silicon Nanotubes

Xu¹,

Jiang²,

Fu³

et al. 2015

Proceedings of the 2015 International Power, Electronics and Materials Engineering Conference

View full text Add to dashboard Cite

Abstract. Based on the density functional theory (DFT), we predict electronic properties of the non-periodic structure and the periodic structure of carbon nanotubes (CNTs) and silicon nanotubes (SiNTs). In the simulation process, we studied how to increase the length of nanotubes or add H atoms to dangling bond to describe the feasibility of the non-periodic structure. The results show that, for the non-periodic structure of CNTs, compared with only increasing the length of the nanotubes, the simulation result of adding H atoms to dangling bond is better. For the non-periodic structure of SiNTs, the simulation result of increasing the length is more reasonable.

show abstract

Basis-set choice for DFT/NEGF simulations of carbon nanotubes

Cited by 45 publications

References 13 publications

Bias-dependent amino-acid-induced conductance changes in short semi-metallic carbon nanotubes

Bias-dependent amino-acid-induced conductance changes in short semi-metallic carbon nanotubes

Density of States of Single Walled Carbon Nanotubes in Long Energy Range: A Computational Comparative Study

Effects of Modeling Method on Prediction of Electronic Properties of Carbon Nantobues and Silicon Nanotubes

Contact Info

Product

Resources

About