Theoretical investigation of substituent effects on the relative stabilities and electronic structure of [BnXn]2− clusters
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-021-04980-1
Abstract: In this study, we provide a theoretical evaluation of relative stabilities and electronic structure for [BnXn]2− clusters (n = 10, 12, 13, 14, 15, 16). Structural and electronic characteristics of [BnXn]2− clusters are examined by comparison with… read more here.
Keywords: bnxn clusters; substituent effects; electronic structure; relative stabilities ... See more keywords
Structures, stabilities and electronic properties of Pt-Rh clusters based on DFT and Sutton-Chen potential
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110751
Abstract: Abstract Using the density functional theory (DFT) at meta-generalized gradient approximation (meta-GGA) exchange-correlation TPSSTPSS functional with LANL2DZ pseudopotential, the variations of the geometric structures, stabilities and electronic properties with the changes of n and m… read more here.
Keywords: clusters based; based dft; properties clusters; electronic properties ... See more keywords
Geometries, stabilities and electronic properties of photo sensitized (CdS)2n (n=5–27) nanoclusters
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.05.240
Abstract: Abstract As advanced materials for energy storage or conversion applications, metal sulfides with hollow structures are as widely used as supercapacitors and sensors. The geometries and electronic properties of (CdS) 2n (n = 5–27) nanocages are calculated… read more here.
Keywords: energy; conversion; electronic properties; geometries stabilities ... See more keywords
Stabilities, and electronic and piezoelectric properties of two-dimensional tin dichalcogenide derived Janus monolayers
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Materials Chemistry C"
DOI: 10.1039/c9tc04461b
Abstract: First-principles calculations were performed to investigate the stabilities, and electronic and piezoelectric properties of Janus SnXY monolayers (X = O, S, Se, Te; Y = O, S, Se, Te; X ≠ Y). read more here.
Keywords: electronic piezoelectric; piezoelectric properties; dimensional tin; two dimensional ... See more keywords
Structures, stabilities and electronic properties of TimSi−n (m = 1‒2, n = 14‒20) clusters: a combined ab initio and experimental study
Sign Up to like & getrecommendations! Published in 2020 at "European Physical Journal Plus"
DOI: 10.1140/epjp/s13360-020-00745-6
Abstract: Titanium-doped silicon clusters anions, TimSi− (m = 1‒2, n = 14‒20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of TimSi− clusters have been globally searched using a genetic algorithm combined with DFT… read more here.
Keywords: properties timsi; timsi clusters; clusters combined; electronic properties ... See more keywords