Density Functional Theory Calculations of Atomic Hydrogen Adsorption on (3, 3) Single-Wall Carbon Nanotubes with Vacancy Defects

Hydrogen Atom ◽

Density Functional ◽

Adsorbed Hydrogen ◽

Hydrogen Atoms ◽

Functional Theory ◽

Vacancy Defects ◽

In this paper, we have employed density functional theory (DFT) to investigate the adsorption mechanisms of atomic hydrogens on the sidewalls of (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. All the calculations were performed using the generalized gradient approximation (GGA) with the Perdew, Burke and Ernzerhof (PBE) correlation functional.Our results show that hydrogen atoms can chemically adsorb on the defective nanotube. Bonding energy of per hydrogen atom decreases with the number of adsorbed hydrogen atoms. The hydrogen atoms will enhance the electrical conductivity of the (3, 3) nanotube. Besides one hydrogen atom adsorbing on the nanotube with a vacancy defect (MVD), hydrogen atoms move towards the MVD of the nanotube.

Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study

Computational Science – ICCS 2006 - Lecture Notes in Computer Science ◽

10.1007/11758501_52 ◽

2006 ◽

pp. 372-378

Author(s):

B. Akdim ◽

T. Kar ◽

D. A. Shiffler ◽

X. Duan ◽

R. Pachter

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Functional Theory ◽

Single Wall Carbon ◽

Emission Properties

First-Principles Study of Interaction of Lithium Atoms with (3, 3) Carbon Nanotubes

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.687-691.4311 ◽

2014 ◽

Vol 687-691 ◽

pp. 4311-4314 ◽

Cited By ~ 1

Author(s):

Shun Fu Xu ◽

Ling Min Li

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Density Functional ◽

Vacancy Defect ◽

Generalized Gradient ◽

Hydrogen Atoms ◽

Functional Theory ◽

Vacancy Defects ◽

Adsorption Mechanisms

In this paper, we have employed first-principles calculations to investigate the adsorption mechanisms of one lithium atom on the sidewalls of 1/2/3 H-adsorbed indefective/defective (3, 3) single-wall carbon nanotubes (CNTs) which have vacancy defects. Our calculations are performed within density functional theory (DFT) under the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE).Our results show that the lithium atoms strongly binds to the H-adsorbed (3, 3) nanotube. Lithium atoms can chemically adsorb on (3, 3) nanotube with the vacancy defect (MVD) without any energy barrier. The lithium adsorption will enhance the electrical conductivity of the nanotube. Further more, the structure of the (3, 3) nanotube with the MVD and hydrogen atoms will become more stable after the three kinds of lithium adsorption.

Changing the chirality of single-wall carbon nanotubes during epitaxial growth : A density functional theory study

New Carbon Materials ◽

10.1016/s1872-5805(16)60030-6 ◽

2016 ◽

Vol 31 (5) ◽

pp. 525-531 ◽

Cited By ~ 1

Author(s):

Wei Shen ◽

Feng Li ◽

Chang Liu ◽

Li-chang Yin

Keyword(s):

Carbon Nanotubes ◽

Epitaxial Growth ◽

Density Functional ◽

Functional Theory ◽

The Effects of O2Adsorbates on Field Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study

Nano Letters ◽

10.1021/nl034364b ◽

2003 ◽

Vol 3 (9) ◽

pp. 1209-1214 ◽

Cited By ~ 32

Author(s):

Brahim Akdim ◽

Xiaofeng Duan ◽

Ruth Pachter

Keyword(s):

Carbon Nanotubes ◽

Field Emission ◽

Density Functional ◽

Functional Theory ◽

Single Wall Carbon ◽

Emission Properties ◽

Field Emission Properties

Density functional theory study of rhodium adsorption on single-wall carbon nanotubes

Acta Physica Sinica ◽

10.7498/aps.58.3331 ◽

2009 ◽

Vol 58 (5) ◽

pp. 3331

Author(s):

Yang Pei-Fang ◽

Hu Juan-Mei ◽

Teng Bo-Tao ◽

Wu Feng-Min ◽

Jiang Shi-Yu

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Functional Theory ◽

Density functional theory prediction of p K a for carboxylated single-wall carbon nanotubes and graphene

Chemical Physics ◽

10.1016/j.chemphys.2017.04.004 ◽

2017 ◽

Vol 490 ◽

pp. 47-54 ◽

Cited By ~ 6

Author(s):

Hao Li ◽

Aiping Fu ◽

Xuyan Xue ◽

Fengna Guo ◽

Wenbo Huai ◽

...

Keyword(s):

Carbon Nanotubes ◽

Density Functional ◽

Functional Theory ◽

Adsorption Properties of Typical Lung Cancer Breath Gases on Ni-SWCNTs through Density Functional Theory

Journal of Sensors ◽

10.1155/2017/7974545 ◽

2017 ◽

Vol 2017 ◽

pp. 1-8 ◽

Cited By ~ 2

Author(s):

Qianqian Wan ◽

Yancheng Xu ◽

Xiaoxing Zhang

Keyword(s):

Lung Cancer ◽

Carbon Nanotubes ◽

Density Of States ◽

Density Functional ◽

Early Stage ◽

Adsorption Properties ◽

Functional Theory ◽

A lot of useful information is contained in the human breath gases, which makes it an effective way to diagnose diseases by detecting the typical breath gases. This work investigated the adsorption of typical lung cancer breath gases: benzene, styrene, isoprene, and 1-hexene onto the surface of intrinsic and Ni-doped single wall carbon nanotubes through density functional theory. Calculation results show that the typical lung cancer breath gases adsorb on intrinsic single wall carbon nanotubes surface by weak physisorption. Besides, the density of states changes little before and after typical lung cancer breath gases adsorption. Compared with single wall carbon nanotubes adsorption, single Ni atom doping significantly improves its adsorption properties to typical lung cancer breath gases by decreasing adsorption distance and increasing adsorption energy and charge transfer. The density of states presents different degrees of variation during the typical lung cancer breath gases adsorption, resulting in the specific change of conductivity of gas sensing material. Based on the different adsorption properties of Ni-SWCNTs to typical lung cancer breath gases, it provides an effective way to build a portable noninvasive portable device used to evaluate and diagnose lung cancer at early stage in time.