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Au11Re: A hollow or endohedral binary cluster?
(Elsevier B.V., 2018)
Structure and electronic properties of lithium-silicon clusters
(Elsevier, 2013-09-27)
This paper reports results of global searches of the most stable structures of silicon–lithium clusters for the series SinLi (n = 2–12) using parallel Genetic Algorithms (GA). For this study we have used our MGAC software ...
A study of the electron structure of endohedrally confined atoms using a model potential
(2011)
A novel model potential for modelling the environment of atoms and molecules inside
fullerenes is proposed. The model takes into consideration that the electrons of the guest atom or molecule are affected by an attractive ...
Doping the Superatom with p‑Elements: The Role of p‑Block Endohedral Atoms in Bonding and Optical Properties of E@Au24(SR)18 (E = Si, Ge, Sn, and Pb) from Relativistic DFT Calculations
(American Chemical Society, 2016)
Expanding the versatility of well-defined clusters seeking distinctive physical and chemical behavior in a rational manner is a relevant issue in the design of functional nanostructures. Superatomic clusters through the ...
On the formation of smaller p-block endohedral fullerenes: bonding analysis in the e@c 20 (e5si, ge, sn, pb) series from relativistic dft calculations
(2017)
Experimentally characterized endohedral metallofullerenes are of current interest in expanding the range of viable fullerenic structures and their applications. Smaller metallofullerenes, such as M@C-28, show that several ...