Structure Prediction, Bonding Analysis, and Stability of Small Lithium-Nitrogen Clusters LixNy (x + y=6): A Computational Investigation

From Exposed to Encapsulated: Structural Evolution and Enhanced Stability of Sn-Doped Gold Clusters, SnAu n (n = 2–20), Revealed by DFT

A systematic density functional theory (DFT) investigation was conducted to explore the geometric evolution, electronic properties, and relative stability of tin-doped gold clusters SnAun (n = 2–20). The lowest-energy structures were identified using the CALYPSO structure prediction method and refined at the B3PW91/LAN...

Structure, Stability, Spectroscopy and Chemical Bonding Analyses on the Novel X6 (X = N, P, As, Sb, Bi) Molecules

Comprehensive DFT investigation of K2AgIrX6 (X = Cl, Br, I) double perovskites: from structural stability to predictive telecommunication applications

First-principles investigation of Be3PX3 (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretical photocatalytic screening

In this work, a comprehensive first-principles investigation of Be3PX3 (X = F, Cl, Br) anti-perovskites is performed using density functional theory (DFT) within the CASTEP framework to explore their structural, electronic, optical, and photocatalytic properties. The optimized structures satisfy the investigated mechan...

DFT-based comparative analysis of the physical properties of lead-free double perovskites Cs2XF6 (X = Ni, Pd, and Pt)

Halide-Driven Stabilization of a Hexagonal Polymorph with a Distinct and Disordered Li Substructure in Li3.25GeS3.25Cl0.75

Targeted halide substitution provides an effective route to access structural motifs in thio-LISICON systems. Here, partial substitution of S2– by Cl– in Li4GeS4 stabilizes a hexagonal polymorph near the composition Li3.25GeS3.25Cl0.75. Ab initio structure determination by joint refinement of time-of-flight neutron p...