Li doped Mo6S6 nanowires: elastic and electronic properties

Gemming S; Seifert G; Vilfan I

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Li doped Mo6S6 nanowires: elastic and electronic properties

机译：锂掺杂的Mo6S6纳米线：弹性和电子性能

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Isolated and crystalline Mo6S6, nanowires, doped with Li to form Li2Mo6S6, are investigated with the density-functional techniques. We find that Li atoms "decorate" individual wires at the S-coordinated sites and occupy the interstitial positions between 3 S atoms in crystalline nanowires. Doping with Li changes the lattice constants by less than 0. 1 angstrom, but it decreases the modulus of elasticity along the wire axis in the crystalline form. Doping raises the Fermi energy but retains the strongly uniaxial metallic character of nanowires, attributed to the Mo(4d) electrons. (c) 2006 WILEYNCH Verlag GmbH & Co. KGaA, Weinheim.

机译：使用密度泛函技术研究了掺杂有Li形成Li2Mo6S6的分离的结晶Mo6S6纳米线。我们发现，Li原子“修饰”了S配位的单线，并占据了晶体纳米线中3个S原子之间的间隙位置。掺杂锂会改变晶格常数小于0. 1埃，但会降低晶体形式沿线轴的弹性模量。掺杂提高了费米能量，但保留了归因于Mo（4d）电子的纳米线的强单轴金属特性。（c）2006威因海姆WILEYNCH Verlag GmbH＆Co. KGaA。

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《Physica status solidi, B. Basic research》 |2006年第13期|共5页
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Gemming S; Seifert G; Vilfan I;
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Li doped Mo6S6 nanowires: elastic and electronic properties

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