Computational study of Au_4 cluster on a carbon nanotube with and without defects using QM/MM methodology

Author:

Barraza-Jimenez Diana,Galvan D. H.,Posada-Amarillas Alvaro,Flores-Hidalgo Manuel Alberto,Glossman-Mitnik Daniel,Jose-Yacaman Miguel

Publisher

Springer Science and Business Media LLC

Subject

Computational Theory and Mathematics,Inorganic Chemistry,Organic Chemistry,Physical and Theoretical Chemistry,Computer Science Applications,Catalysis

Reference32 articles.

1. Yong-An L, Yan-Hong C, Xiao-Nian L, Xiang-Zhi S, Jian-GuoW MD (2010) The point-defect of carbon nanotubes anchoring Au nanoparticles. Physica E 42:1746–1750

2. Brodersen SH, Grønbjerg U, Hvolbæk B, Schiøtz J (2011) Understanding the catalytic activity of gold nanoparticles through multi-scale simulations. J Catal 284:34–41

3. Häkkinen H, Landman U (2000) Gold clusters (AuN, 2≤N≤10) and their anions. Phys Rev B 62(4):2287–2290

4. Wang J, Wang G, Zhao J (2001) Density functional study of Aun (n = 2–20) clusters: lowest-energy structures and electronic properties. Phys Rev B 66(3):1–6

5. Bulusu S, Zeng XC (2006) Structures and relative stability of neutral gold clusters: Au n (n=15–19). J Chem Phys 125(154303):1–5

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