Hydrogen storage capacity of Be@C115 system

被引：9

作者：

Türker, L ^{[1
]}

机构：

[1] Middle E Tech Univ, Dept Chem, TR-06531 Ankara, Turkey

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 723卷 / 1-3期

关键词：

nanotubes; fullerenes; endohedral doping; hydrogen storage; beryllium;

D O I：

10.1016/j.theochem.2005.02.036

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Semiempirical quantum chemical analysis of a Be doped single-walled, semicapped, armchair type nanotube, Be@C-115, was achieved at the level of PM3 (RHF) type calculations for some of its quantum chemical properties and hydrogen storage capacity. The Be@C-115 system was found to be capable of storing 1-5 hydrogen molecules as endohedral dopant(s), whereas the sixth hydrogen molecule was expelled out. All the structures, (Be+nH(2))@C-115 were found to be stable and endothermic. Moreover, the increasing number of hydrogen molecules seemed to be stabilizing. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：105 / 110

页数：6

共 20 条

[1] High H2 uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures [J].

Chen, P ;

Wu, X ;

Lin, J ;

Tan, KL .

SCIENCE, 1999, 285 (5424) :91-93

[2]

DRESSELHAUSE MS, 1996, SCI FULLERENES CARBO

[3] HELICAL MICROTUBULES OF GRAPHITIC CARBON [J].

IIJIMA, S .

NATURE, 1991, 354 (6348) :56-58

[4] C-60 - BUCKMINSTERFULLERENE [J].

KROTO, HW ;

HEATH, JR ;

OBRIEN, SC ;

CURL, RF ;

SMALLEY, RE .

NATURE, 1985, 318 (6042) :162-163

[5]

LEACH AR, 1997, MOL MODELLING

[6] Hydrogen storage in single-walled carbon nanotubes at room temperature [J].

Liu, C ;

Fan, YY ;

Liu, M ;

Cong, HT ;

Cheng, HM ;

Dresselhaus, MS .

SCIENCE, 1999, 286 (5442) :1127-1129

[7] OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .2. APPLICATIONS [J].

STEWART, JJP .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (02) :221-264

[8] OPTIMIZATION OF PARAMETERS FOR SEMIEMPIRICAL METHODS .1. METHOD [J].

STEWART, JJP .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (02) :209-220

[9] AM 1 treatment of endohedrally hydrogen doped C56 systems, nH2@C56 [J].

Türker, L ;

Gümüs, S .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 681 (1-3) :21-25

[10] AM1 treatment of some (nH2+mC)@C60 systems [J].

Türker, L .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2004, 680 (1-3) :165-168

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