arXiv subjects

Shinya Okano

Publications and source records attributed to Shinya Okano.

2 recordsLinked to original sources

arXiv2007

Effect of electron and hole doping on the structure of C, Si, and S nanowires

We use ab initio density functional calculations to study the effect of electron and hole doping on the equilibrium geometry and electronic structure of C, Si, and S monatomic wires. Independent of doping, all these nanowires are found to be metallic. In absence of doping, C wires are straight, whereas Si and S wires display a zigzag structure. Besides two preferred bond angles of 60 deg and 120 deg in Si wires, we find an additional metastable bond angle of 90 deg in S wires. The equilibrium geometry and electronic structure of these nanowires is shown to change drastically upon electron and hole doping.

cond-mat.mtrl-sci↗

arXiv2006

Interplay between structure and magnetism in $Mo_{12} S_9 I_9$ nanowires

We investigate the equilibrium geometry and electronic structure of Mo$_{12}$S$_{9}$I$_{9}$ nanowires using ab initio Density Functional calculations. The skeleton of these unusually stable nanowires consists of rigid, functionalized Mo octahedra, connected by flexible, bi-stable sulphur bridges. This structural flexibility translates into a capability to stretch up to approximate 20% at almost no energy cost. The nanowires change from conductors to narrow-gap magnetic semiconductors in one of their structural isomers.

cond-mat.mtrl-sci↗