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Self-diffusion in Zn4Sb3 from first-principles molecular dynamics

✍ Scribed by Ole Martin Løvvik; Protima Rauwel; Øystein Prytz


Book ID
116375983
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
291 KB
Volume
50
Category
Article
ISSN
0927-0256

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## Abstract With Car–Parrinello molecular dynamics simulations the elementary reaction steps of the electrolysis of bulk water are investigated. To simulate the reactions occurring near the anode and near the cathode, electrons are removed or added, respectively. The study focuses on the reactions