Journal
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY
Volume 2, Issue 4, Pages 621-625Publisher
WORLD SCIENTIFIC PUBL CO PTE LTD
DOI: 10.1142/S0219633603000756
Keywords
iterative methods; implicitly restarted Lanczos method; molecular eigenstates; carbon nanotubes; hydrogen storage
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A model for H-2 inside single-walled carbon nanotubes is outlined. ARPACK (the Arnoldi package), a robust iterative matrix-vector eigenvalue software library, is used to determine the allowed quantum states of H-2 inside various carbon nanotubes. This information is used to construct the equilibrium constants for H-2 adsorption as a function of temperature for a variety of CNTs.
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