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

[1] Electronic structure, energetics and geometric structure of carbon nanotubes: A density-functional study
Akai, Y
Saito, S
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2005, 29 (3-4) : 555 - 559
[2] Local electronic structure of lithium absorbed in carbon nanotubes
Liu, Y
Yukawa, H
Morinaga, M
MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 2002, 387 : 323 - 329
[3] Structural and Electronic Properties of Folic Acid Adsorption on the Carbon Nanotubes: A Density Functional Theory Study
Hamedani, Shahla
ORIENTAL JOURNAL OF CHEMISTRY, 2015, 31 (01) : 345 - 351
[4] 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
[5] Structure and dynamics in methanol and its lithium ion solution confined by carbon nanotubes
Chaban, Vitaly V.
Kalugin, O. N.
JOURNAL OF MOLECULAR LIQUIDS, 2009, 145 (03) : 145 - 151
[6] Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations
Thompho, Somphob
Saengsawang, Oraphan
Rungrotmongkol, Thanyada
Kungwan, Nawee
Hannongbua, Supot
STRUCTURAL CHEMISTRY, 2018, 29 (01) : 39 - 47
[7] Structure and electronic properties of deformed single-walled carbon nanotubes: quantum calculations
Somphob Thompho
Oraphan Saengsawang
Thanyada Rungrotmongkol
Nawee Kungwan
Supot Hannongbua
Structural Chemistry, 2018, 29 : 39 - 47
[8] Density functional theory study of lithium atom adsorbing in the interior and exterior of a series of carbon nanotubes
Yuan, Yan Hong, 1600, Trans Tech Publications Ltd (1053): : 150 - 156
[9] Electronic Properties of Aluminum Doped Carbon Nanotubes with Stone Wales Defects: Density Functional Theory
Nairat, Mazen
Talla, Jamal A.
PHYSICS OF THE SOLID STATE, 2019, 61 (10) : 1896 - 1903
[10] Structure and adsorption properties of MoO3: insights from periodic density functional calculations
Xilin Yin
Huanmei Han
Akira Miyamoto
Molecular modeling annual, 2001, 7 : 207 - 215

← 1 2 3 4 5 →