Over the past decade, there has been a significant growth in the development and
application of methods for performing global optimization (GO) of cluster and nanoparticle …

For decades, chemists have explored cluster compounds according to theoretical models
that have proved too simplistic to accurately predict cluster properties, stabilities and …

Bimetallic clusters have attracted much attention because of the structural and property
changes that occur: cluster size and do**. Here, we performed a structural search of the …

Probing the effects of lithium do** on structures, properties, and stabilities of magnesium
cluster anions - IOPscience Skip to content IOP Science home Accessibility Help Search …

Bimetallic clusters aroused a great deal of attention in materials science because of their
novel properties, depending sensitively on their size, structure, and composition. Herein, we …

Alkali earth metal clusters have been the subject of intense interest due to the wide range of
applications and unique characteristics of transition from nonmetallic to metallic bond. In this …

Geometries, stabilities, bonding nature, and vibrational properties of bimetallic KMg n 0/–(n=
2–12) clusters have been comprehensively studied by CALYPSO code within DFT …

The structures and electronic properties of low-energy neutral and anionic Mg n (n= 3–20)
clusters have been studied by utilizing a widely adopted CALYPSO structure searching …

Density functional theory calculations of potential energy surface (PES) have been
performed for elementary hydrogenation reactions Mg17M+ H2→ Mg17MH2 of magnesium …

Divalent metal clusters have received great attention due to the interesting size-induced
nonmetal-to-metal transition and fascinating properties dependent on cluster size, shape …