Title of article
First principle study of the adsorption of atomic hydrogen on cluster-model surfaces
Author/Authors
Ohta، نويسنده , , Yasuhito and Ohta، نويسنده , , Koji، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 2005
Pages
4
From page
329
To page
332
Abstract
The interactions of hydrogen with graphitic C16H10 and B8N8H10 clusters are investigated by performing hybrid density functional electronic structure calculations. The B3LYP results are presented for both the H-C16H10 and H-B8N8H10 clusters. For H-C16H10,
Keywords
Ab initio quantum chemical methods and calculations , Density functional calculations , Models of surface and interface chemistry and physics , graphite and related compounds , Fuel storage devices
Journal title
Synthetic Metals
Serial Year
2005
Journal title
Synthetic Metals
Record number
2081649
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