We report a joint experimental and theoretical investigation into the geometry, stability, and
reactivity with oxygen of alloy metal clusters Al n Mg m–(4≤ n+ m≤ 15; 0≤ m≤ 3) …

Using CALYPSO code to search the global minima followed by density functional theory
(DFT) calculations, a theoretical investigation of structures and electronic properties of …

Several potential stable structures of X-doped magnesium (X= Ge, C, Sn) clusters have
been fully investigated by using CALYPSO structure searching software together with …

The effect of Mg doping on the growth behavior and the electronic properties of aluminum
clusters has been investigated theoretically using the CALYPSO (Crystal structure AnaLYsis …

The structural, electronic and magnetic properties of Cun+ 1 and CunV (n= 1–12) clusters
have been investigated by using density functional theory. The growth behaviors reveal that …

The molecular education and research consortium in undergraduate computational
chemistry (MERCURY) consortium, established in 2000, has contributed greatly to the …

First principles electronic structure studies on the ground state geometries, stability, and the
electronic structure of Al n Na m and Al n Mg m (m≤ 3, n+ m≤ 15) clusters have been …

Nitrogen-doped carbon nanotubes (N-CNTs) containing different nitrogen species were
synthesized via a chemical vapour deposition technique. This was archived by use of …

Metal clusters featuring closed supershells or aromatic character usually exhibit remarkably
enhanced stability in their cluster series. However, not all stable clusters are subject to these …

The properties of Al n Cu m (n= 10–15, m= 1–3) clusters are explored using genetic
algorithm combined with density functional theory (GA-DFT). The geometric structures of Al …