Title

Density functional theory investigation of one-dimensional organic-metallic multiple-decked sandwich model

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Shinku/Journal of the Vacuum Society of Japan

Volume

48

Issue

3

First Page

232

Last Page

234

Publication Date

1-1-2005

Abstract

We investigate electric and magnetic properties of a benzene-iron complex chain [Fe(C6H6)]∞. By performing first principles calculation based on the spin-polarized density functional theory, we find that this system shows semiconducting behavior having magnetic moment. We also show that this system is stable due to the Fe atom.

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Digitial Object Identifier (DOI)

10.3131/jvsj.48.232

Disciplines

Physics

Keywords

Organometallic compounds—Magnetic properties; Organometallic compounds—Electric properties; Density functionals

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