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Three-dimensional diffusion of molecular hydrogen in graphdiyne: a first-principles study

โœ Scribed by Zhang, Hongyu; Zhao, Xiaoyang; Zhang, Meng; Luo, Youhua; Li, Guihua; Zhao, Mingwen


Book ID
121382900
Publisher
Institute of Physics
Year
2013
Tongue
English
Weight
619 KB
Volume
46
Category
Article
ISSN
0022-3727

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๐Ÿ“œ SIMILAR VOLUMES


Hydrogen in crystalline and amorphous si
โœ F. Buda; G.L. Chiarotti; R. Car; M. Parrinello ๐Ÿ“‚ Article ๐Ÿ“… 1991 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 520 KB

Structural and dynamical properties of hydrogen in crystalline and amorphous silicon are analyzed by ab initio molecular dynamics simulations. In the crystalline casc we focus mainly on the diffusion process of an isolated positively charged hydrogen impurity at high temperature, finding important d