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Physical Sciences and Mathematics Commons™
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Virginia Commonwealth University
DENSITY-FUNCTIONAL CALCULATIONS; GROUND-STATE; ELECTRONIC-STRUCTURE; IRON CLUSTERS; CHEMISORPTION; IDENTIFICATION; APPROXIMATION; SPECTROSCOPY; MOLECULES; RESONANCE
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Full-Text Articles in Physical Sciences and Mathematics
Hydrogen Adsorption And Magnetic Behavior Of Fen And Con Clusters: Controlling The Magnetic Moment And Anisotropy One Atom At A Time, N. O. Jones, M. R. Beltran, Shiv N. Khanna, T. Baruah, M. R. Pederson
Hydrogen Adsorption And Magnetic Behavior Of Fen And Con Clusters: Controlling The Magnetic Moment And Anisotropy One Atom At A Time, N. O. Jones, M. R. Beltran, Shiv N. Khanna, T. Baruah, M. R. Pederson
Physics Publications
Theoretical studies to investigate the effect of H absorption on the magnetic moment of small Fen and Con clusters have been carried out using gradient corrected density-functional approach. Our studies on clusters containing up to four transition metal and 2 H atoms show that the successive addition of H atoms can lead to monotonic or oscillatory change from the free cluster magnetic moment. A detailed analysis of the density of electronic states shows that the variations in the magnetic moment can be related to the location of the lowest unoccupied molecular orbital in the parent cluster. It is shown that …