The discovery of carbon fullerene cages and their solids opened a new avenue to build
materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms …

An increased synergy between experimental and theoretical investigations in
heterogeneous catalysis has become apparent during the last decade. Experimental work …

The catalytic oxidation of CO on Fe-embedded graphene was investigated by means of first-
principles computations. Fe atom can be constrained at a vacancy site of graphene with a …

The catalytic oxidation of CO on Cu-embedded graphene is investigated by DFT. The
reaction proceeds via a two-step mechanism of CO+ O2→ OOCO→ CO2+ O and CO+ O→ …

We have systematically studied the CO oxidation on various nanosized gold clusters with
sizes ranging from 0.3 to 0.8 nm on the basis of density functional theory (DFT) calculations …

Using the CO oxidation as a chemical probe, we perform a comprehensive ab initio study of
catalytic activities of subnanometer gold clusters. Particular attention is placed on 12 …

We performed a comprehensive study of catalytic activities of subnanometer Au clusters
supported on TiO2 (110) surface (Au n/TiO2, n= 1–4, 7, 16–20) by means of density …

Density functional theory (DFT) calculations confirm the structural stability of isomers for 13-
atom Ag, Cu, and AgCu nanoparticles. Ag13 and Cu13 nanoparticles have a different stable …

Structural and catalytic properties of the gold alloy nanocluster Au43Cu12 are investigated
using a density-functional method. In contrast to the pure Au55 nanocluster, which exhibits a …

We present an ab initio investigation of structural, electronic, catalytic, and selective
properties of the ligand-covered gold nanoparticle Au55 (PPh3) 12Cl6 and associated …