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A density functional study of the electric and magnetic properties of a benzene–transition‐metal multiple‐decker sandwich chain
Author(s) -
Mahmudur Rahman M.,
Muhida Rifki,
Kasai Hideaki
Publication year - 2008
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.2829
Subject(s) - transition metal , density functional theory , benzene , metal , chain (unit) , chemistry , condensed matter physics , materials science , atomic physics , crystallography , computational chemistry , physics , organic chemistry , catalysis , quantum mechanics
We investigate the stability as well as the electric and magnetic properties of a benzene–transition‐metal multiple‐decker sandwich chain [M(C 6 H 6 )] ∞ (M = ScNi). By performing first‐principles calculation based on the density functional theory, we find that the system [M(C 6 H 6 )] ∞ is stable. We find that for the early transition‐metal atoms (ScMn) the binding energies are larger than those of the late transition metal atoms (FeNi), which is consistent with the experimental results. In case of electric properties, our investigations show that for the case of ScV, these are metallic, while for CrNi they are semiconducting. Copyright © 2008 John Wiley & Sons, Ltd.