Density Functional Electronic Structure Calculations of Lithium Ion Adsorption on Defective Carbon Nanotubes

被引：11

作者：

Nishidate, Kazume ^{[1
]}

Sasaki, Kei ^{[1
]}

Oikawa, Yuji ^{[1
]}

Baba, Mamoru ^{[1
]}

Hasegawa, Masayuki ^{[1
]}

机构：

[1] Iwate Univ, Fac Engn, Morioka, Iwate 0208551, Japan

来源：

E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY | 2005年 / 3卷

关键词：

Density functional calculations; Carbon nanotube; Surface defects; Lithium ion;

D O I：

10.1380/ejssnt.2005.358

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

The density functional theory is applied to study energetics of lithium ion adsorption on single-wall carbon nanotubes (SWNTs). We use both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. The formation energies of the n=7, 8, and 9 defective rings are calculated and their stable geometries are examined. We also estimate the lithium adsorption energies for these defective rings and the efficiency of the lithium ion battery with the defective SWNTs as the negative electrode. [

引用

页码：358 / 361

页数：4

共 50 条

[21] Influence of substitutional doping on the electronic properties of carbon nanotubes with Stone Wales defects: density functional calculations
Omari, Rami
Almahmoud, Emad
Talla, Jamal A.
Al-Khaza'leh, Khaled
Ghozlan, Abdelrahman
Al-Diabat, Ahmad
FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 2020, 28 (10) : 828 - 840
[22] Structural and electronic properties of ZnO nanotubes from density functional calculations
Xu, Hu
Zhang, R. Q.
Zhang, Xiaohong
Rosa, A. L.
Frauenheim, Th
NANOTECHNOLOGY, 2007, 18 (48)
[23] Formaldehyde adsorption on carbon nanotubes fragment by density functional theory
Chen, D.
Yuan, Yong J.
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 2017, 31 (16-19):
[24] Investigation of Formaldehyde Adsorption on Carbon Nanotubes by Density Functional Theory
Chen, Dazhi
Cao, Zhongqing
Yuan, Yong J.
CURRENT NANOSCIENCE, 2020, 16 (05) : 846 - 850
[25] Electronic Properties of Carbon Nanotubes Using Density Functional Theory
Dhiman, Shobhna
Kumar, Dheeraj
Umran, Nibras Mossa
Kumar, Ranjan
INTERNATIONAL CONFERENCE ON ADVANCES IN CONDENSED AND NANO MATERIALS (ICACNM-2011), 2011, 1393
[26] Accurate density functional calculations for the phonon dispersion relations of carbon nanotubes
Dubay, O
Kresse, G
Kuzmany, H
ELECTRONIC PROPERTIES OF MOLECULAR NANOSTRUCTURES, 2001, 591 : 446 - 449
[27] Strain energy and electronic structures of silicon carbide nanotubes: Density functional calculations
Zhao, MW
Xia, YY
Li, F
Zhang, RQ
Lee, ST
PHYSICAL REVIEW B, 2005, 71 (08)
[28] Hybrid density functional calculations of the surface electronic structure of GdN
Steinkasserer, Lukas Eugen Marsoner
Paulus, Beate
Gaston, Nicola
PHYSICAL REVIEW B, 2015, 91 (23)
[29] Density functional calculations of the vibronic structure of electronic absorption spectra
Dierksen, M
Grimme, S
JOURNAL OF CHEMICAL PHYSICS, 2004, 120 (08): : 3544 - 3554
[30] Electronic structure of carbon nanotubes: AM1-RHF calculations
Erkoç, Şakir
Türker, Lemi
Physica E: Low-Dimensional Systems and Nanostructures, 1999, 4 (03): : 192 - 195

← 1 2 3 4 5 →