FirstPrinciples Study on Electron Conduction in Sodium Nanowire.pdfVIP

4 0 0 2 First-Principles Study on Electron Conduction in c Sodium Nanowire e D 1 Yoshiyuki Egami†, Takashi Sasaki†, Tomoya Ono‡ and Kikuji 2 Hirose† ] i † Department of Precision Science and Technology, Osaka University, Suita, Osaka c s 565-0871, Japan. l- ‡ Research Center for Ultra-Precision Science and Technology, Osaka University, r Suita, Osaka 565-0871, Japan. t m . t Abstract. We present detailed first-principles calculations of the electron-conduction a m properties of a three-sodium-atom nanowire suspended between semi-infinite - crystalline Na(001) electrodes during its elongation. Our investigations reveal that d the conductance is ∼ 1 G0 before the nanowire breaks and only one channel with the n characteristic of the 3s orbital of the center atom in the nanowire contributes to the o c electron conduction. Moreover, the channel fully opens around the Fermi level, and [ the behavior of the channel-current density is insensitive to the structural deformation 1 of the nanowire. These results verify that the conductance trace as a function of the v electrode spacing exhibits a flat plateau at ∼ 1 G0 during elongation. 2 8 5 2 1 4 0 / t a m - d n o c : v i X r a First-Principles Study on Electron Conduction in Sodium Nanowire 2 1. Introduction Metallic nanostructures have received great attention in the last decade. In particular, investigations of the electron-conduction properties of nanocontacts and nanowires are quite important since electronic devices are becoming highly integrated and miniaturized as n