Certain endohedrally hydrogen doped Be@C60 systems -: A theoretical study

被引：29

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 | 2002年 / 577卷 / 2-3期

关键词：

nanostructures; C-60; Be@C-60; hydrogen storage; AMI calculations;

D O I：

10.1016/S0166-1280(01)00667-4

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：

Endohedrally various numbers (n = 1-5) of hydrogen molecules doped Be@C-60 systems, (Be + nH(2))@C-60 are considered for semiempirical molecular orbital treatment at the level of AM1(RHF) method to investigate the possible usage of these, yet nonexistent, structures as hydrogen storage media. The calculations revealed that in the case of n = 5, one of the hydrogen molecules undergoes a kind of hydridic interaction with Be atom to form quasi BeH2 structure. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：205 / 211

页数：7

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