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
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
Journal title :
Synthetic Metals
