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 …

The TM-doped Si-based semiconductor clusters have aroused increased attention in a lot of
fields. Here, we have performed a structural search of the global minimum for neutral and …

The traditional method for synthesizing NH3 is the Haber–Bosch process which results in
high‐fuel consumption and environmental pollution. Therefore, ecofriendly electrochemical …

Here, we introduce a hybrid method, named Kick–Fukui, to explore the potential energy
surface (PES) of clusters and molecules using the Coulombic integral between the Fukui …

AuSi n–(n= 4–12) clusters were produced with a laser vaporization source and investigated
by photoelectron spectroscopy. The swarm-intelligence-based CALYPSO structure search …

The photoelectron spectra of Au 2 Si n−(n= 1–7) clusters were measured, and the structural
evolution and bonding properties of Au 2 Si 1–7− anions and their corresponding neutral …

In this work, the structures of cationic SinNb+ (n= 4–12) clusters are determined using the
combination of infrared multiple photon dissociation (IR-MPD) and density functional theory …

Evolution of electronic and vibrational properties of M@ X n (M= Ag, Au, X= Ge, Si, n= 10,
12, 14) nanoclusters is investigated by using first-principle density functional theory (DFT) …

Structures, chemical stabilities and nonlinear optical properties of alkali metals-adsorbed
niobium-doped silicon (M@ Si n Nb+) clusters are investigated using the DFT methods. The …

This chapter reviews different approaches proposed to use a local descriptor, the Fukui
function, and a global descriptor, the chemical potential, to guide the exploration of the …