Magnetic properties of atomic clusters and endohedral metallofullerenes
Magnetic clusters are aggregates of a few to thousands of atoms or molecules that exhibit
magnetism. Understanding the evolution of magnetism from individual atom to bulk solid is …
magnetism. Understanding the evolution of magnetism from individual atom to bulk solid is …
Insights into the thermal degradation mechanisms of polyethylene terephthalate dimer using DFT method
J Huang, H Meng, X Luo, X Mu, W Xu, L Jin, B Lai - Chemosphere, 2022 - Elsevier
The thermal degradation mechanisms of polyethylene terephthalate (PET) dimer were
studied by the B3P86 density functional theory (DFT) approach at 6–31++ G (d, p) base set …
studied by the B3P86 density functional theory (DFT) approach at 6–31++ G (d, p) base set …
Recent progress in theoretical and experimental studies of metal-doped silicon clusters: Trend among elements of periodic table
Metal doped silicon clusters with potential applications in the field of optoelectronics,
magnetic and nanomaterials have been extensively studied during last decade. Here in, a …
magnetic and nanomaterials have been extensively studied during last decade. Here in, a …
Structures and electronic properties of VSi n−(n= 14–20) clusters: a combined experimental and density functional theory study
K Wang, ZZ Jia, Z Fan, HY Zhao, GJ Yin… - Physical Chemistry …, 2022 - pubs.rsc.org
We present a systematic study of the structures and electronic properties of vanadium-doped
silicon cluster anions, VSin−(n= 14–20), by combining photoelectron spectroscopy (PES) …
silicon cluster anions, VSin−(n= 14–20), by combining photoelectron spectroscopy (PES) …
Structural and electronic properties of Ln2Si6q:(Sm, Eu, Yb; q= 0,− 1) clusters
B Xie, HQ Wang, HF Li, JK Zeng - Chemical Physics, 2023 - Elsevier
A systematic study on Ln 2 Si 6 q (Ln= Sm, Eu, Yb; q= 0,− 1) clusters has been performed by
density functional theory (DFT). Global minimum searches reveal that the two lanthanide …
density functional theory (DFT). Global minimum searches reveal that the two lanthanide …
Structures and Electronic Properties of V3Sin– (n = 3–14) Clusters: A Combined Ab Initio and Experimental Study
X Huang, SJ Lu, X Liang, Y Su, L Sai… - The Journal of …, 2015 - ACS Publications
Vanadium-doped silicon cluster anions, V3Si n–(n= 3–14), have been generated by laser
vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment …
vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment …
Evolution of Vibrational Spectra in the Manganese–Silicon Clusters Mn2Sin, n = 10, 12, and 13, and Cationic [Mn2Si13]+
A comparison of DFT-computed and measured infrared spectra reveals the ground state
structures of a series of gas-phase silicon clusters containing a common Mn2 unit. Mn2Si12 …
structures of a series of gas-phase silicon clusters containing a common Mn2 unit. Mn2Si12 …
Structural Evolution and Electronic Properties of V2Sin–/0 (n = 7–14) Clusters: Anion Photoelectron Spectroscopy and Theoretical Calculations
LJ Zhang, B Yang, DZ Li, L Pei, U Farooq… - Inorganic …, 2023 - ACS Publications
A systematic study of the structures and electronic properties of V2-doped silicon clusters,
V2Si n–/0 (n= 7–14), was carried out by anion photoelectron spectroscopic experiments …
V2Si n–/0 (n= 7–14), was carried out by anion photoelectron spectroscopic experiments …
Structural determination of niobium-doped silicon clusters by far-infrared spectroscopy and theory
X Li, P Claes, M Haertelt, P Lievens… - Physical Chemistry …, 2016 - pubs.rsc.org
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 …
combination of infrared multiple photon dissociation (IR-MPD) and density functional theory …
Pathways of cluster growth: infra-red multi-photon dissociation spectroscopy of a series of Re–Si clusters,[ReSi n]+, n= 3–9
R Singh, PJ Claes, A Fielicke, E Janssens… - Physical Chemistry …, 2024 - pubs.rsc.org
Infra-red multiple-photon dissociation spectroscopy on Xe-tagged Re/Si clusters,[ReSin]+,
n= 3–9, reveals intense absorption features around 400 cm− 1, along with, in some cases …
n= 3–9, reveals intense absorption features around 400 cm− 1, along with, in some cases …