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A density functional investigation of thiolate-protected bimetal PdAu(24)(SR)(18)(z) clusters: doping the superatom complex.
Kacprzak KA, Lehtovaara L, Akola J, Lopez-Acevedo O, Häkkinen H. Kacprzak KA, et al. Among authors: hakkinen h. Phys Chem Chem Phys. 2009 Sep 7;11(33):7123-9. doi: 10.1039/b904491d. Epub 2009 Jun 11. Phys Chem Chem Phys. 2009. PMID: 19672520
The results are compared to properties of the well-understood singly anionic pure gold complex Au(25)(SR)(18)((-1)) [J. Akola, M. Walter, H. Hakkinen and H. Gronbeck, J. Am. Chem. Soc., 2008, 130, 3756]. The atomic structure of this all-gold complex can be wr …
The results are compared to properties of the well-understood singly anionic pure gold complex Au(25)(SR)(18)((-1)) [J. Akola, M. Walter, …
Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method.
Enkovaara J, Rostgaard C, Mortensen JJ, Chen J, Dułak M, Ferrighi L, Gavnholt J, Glinsvad C, Haikola V, Hansen HA, Kristoffersen HH, Kuisma M, Larsen AH, Lehtovaara L, Ljungberg M, Lopez-Acevedo O, Moses PG, Ojanen J, Olsen T, Petzold V, Romero NA, Stausholm-Møller J, Strange M, Tritsaris GA, Vanin M, Walter M, Hammer B, Häkkinen H, Madsen GK, Nieminen RM, Nørskov JK, Puska M, Rantala TT, Schiøtz J, Thygesen KS, Jacobsen KW. Enkovaara J, et al. Among authors: hakkinen h. J Phys Condens Matter. 2010 Jun 30;22(25):253202. doi: 10.1088/0953-8984/22/25/253202. Epub 2010 Jun 10. J Phys Condens Matter. 2010. PMID: 21393795
206 results