Endohedrally doped cage clusters
J Zhao, Q Du, S Zhou, V Kumar - Chemical Reviews, 2020 - ACS Publications
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 …
materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms …
[Ag21{S2P(OiPr)2}12]+: An Eight‐Electron Superatom
A novel discrete [Ag21 {S2P (OiPr) 2} 12](PF6) nanocluster has been synthesized and
characterized by single‐crystal X‐ray diffraction and also NMR spectroscopy (1H, 31P), ESI …
characterized by single‐crystal X‐ray diffraction and also NMR spectroscopy (1H, 31P), ESI …
[HTML][HTML] Connecting the surface structure, morphology and photocatalytic activity of Ag2O: An in depth and unified theoretical investigation
RAP Ribeiro, MC Oliveira, MRD Bomio… - Applied Surface …, 2020 - Elsevier
The surface morphology of the materials is known to have significant influence on the overall
photocatalytic performance. Therefore, identifying the corresponding electronic structures …
photocatalytic performance. Therefore, identifying the corresponding electronic structures …
Electron counting in cationic and anionic silver clusters doped with a 3d transition-metal atom: endo-vs. exohedral geometry
K Minamikawa, S Sarugaku, M Arakawa… - Physical Chemistry …, 2022 - pubs.rsc.org
Electron counting is a concept that often governs properties of molecules, clusters, and
complexes. Here we explore silver clusters doped with a transition-metal atom, where it has …
complexes. Here we explore silver clusters doped with a transition-metal atom, where it has …
Unconventional Magnetization Generated from Electron Beam and Femtosecond Irradiation on α-Ag2WO4: A Quantum Chemical Investigation
Novel magnetic metals and metal oxides that use both the spin and charge of an electron
offer exciting technological applications. Their discovery could boost research on functional …
offer exciting technological applications. Their discovery could boost research on functional …
Structure Evolution of Transition Metal-doped Gold Clusters M@Au12 (M = 3d–5d): Across the Periodic Table
The comprehensive genetic algorithm (CGA) incorporated with density functional theory
(DFT) calculations were used for a global search of the potential energy surfaces of M …
(DFT) calculations were used for a global search of the potential energy surfaces of M …
Nonresonant chemical mechanism in surface-enhanced Raman scattering of pyridine on M@ Au 12 clusters
By employing density functional theory (DFT), this study presents a detailed analysis of
nonresonant surface-enhanced Raman scattering (SERS) of pyridine on M@ Au12 (M= V …
nonresonant surface-enhanced Raman scattering (SERS) of pyridine on M@ Au12 (M= V …
Atomic domain magnetic nanoalloys: interplay between molecular structure and temperature dependent magnetic and dielectric properties in manganese doped tin …
U Rohrmann, P Schwerdtfeger… - Physical Chemistry …, 2014 - pubs.rsc.org
We present extensive temperature dependent (16–70 K) magnetic and electric molecular
beam deflection measurements on neutral manganese doped tin clusters Mn/SnN (N= 9 …
beam deflection measurements on neutral manganese doped tin clusters Mn/SnN (N= 9 …
[HTML][HTML] Ab initio random structure searching and catalytic properties of copper-based nanocluster with Earth-abundant metals for the electrocatalytic CO2-to-CO …
AG Nabi, A Hussain, D Di Tommaso - Molecular Catalysis, 2022 - Elsevier
Understanding the effect of nano-structuring and metal doping on the properties of copper-
based clusters is crucial to developing effective catalysts for the electrochemical conversion …
based clusters is crucial to developing effective catalysts for the electrochemical conversion …
Probing the structural, electronic and magnetic properties of Ag n Sc (n= 1–16) clusters
R Xiong, D Die, YG Xu, BX Zheng, YC Fu - Physical Chemistry …, 2018 - pubs.rsc.org
The structural, electronic and magnetic properties of AgnSc (n= 1–16) clusters have been
studied on the basis of density functional theory and the CALYPSO structure prediction …
studied on the basis of density functional theory and the CALYPSO structure prediction …