Metal, metal oxide, and metal chalcogenide materials have a wide variety of applications.
For example, many metal clusters and nanoparticles are used as catalysts for reactions …

We give a detailed description of the atomic structure and the energetics of H2 adsorption on
Pd n (n= 1–4) clusters supported on graphene monovacancies. The large binding energy of …

We report a detailed theoretical investigation of the structural and electronic properties of
titanium-and nickel-doped defective graphene nanoplatelets, which are shown to be efficient …

Hydrogen adsorption on graphene-supported metal clusters has brought much controversy
due to the complex nature of the bonding between hydrogen and metal clusters. The bond …

The electronic and geometrical structures of the M 12 and M 13 clusters where M= Sc, Ti, V,
Cr, Mn, Fe, Co, Ni, Cu, and Zn along with their singly negatively and positively charged ions …

Adsorption of a water molecule on the surface of neutral and charged titanium, Ti n 0,±1 H 2
O, n≤ 9, clusters was studied in this work using density functional theory, BPW91-D2, all …

The structural, electronic and magnetic properties of Ti 13, Ti 12 C, V 13 and V 12 C clusters
with octahedral (O h), decahedral (D 5h) and icosahedral (I h) geometries have been …

We present a new multicomponent structure prediction method named MRS-Swap
searching, which is inspired by space symmetry and swap of different atomic species. For …

Recent studies suggest that graphene decorated with light metal atoms is a feasible
alternative for the design of the next generation of hydrogen storage systems, that is …

The ground-state structures, electronic properties and spectra of Ti nc (n= 3–16 and c= 0,±1)
clusters have been investigated based on density functional theory (DFT) and CALYPSO …