Hydrogen storage capacity of Mg@C120 system

被引：4

作者：

Türker, L ^{[1
]}

Gümüs, S ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 719卷 / 1-3期

关键词：

hydrogen storage; C-120; (nH(2)+Mg)@C-120; PM3; semiempirical;

D O I：

10.1016/j.theochem.2004.12.037

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：

The hydrogen storage capacity of single-walled and endohedrally Mg doped C-120 composite system has been investigated theoretically by semiempirical quantum chemical treatment at the level of PM3 (RHF) type calculations. The structures are found to, be stable but endothermic in nature. (7H(2)+ Mg)@C-120 structure has the smallest heat of formation value among the series of (nH(2)+Mg)@C-120 molecules considered. Some structural and physicochemical data are also reported. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：103 / 107

页数：5

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