Electronic structure and photoelectron spectra of B n with n= 26–29: an overview of structural characteristics and growth mechanism of boron clusters
TB Tai, MT Nguyen - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
Boron clusters have been of great interest over the last few decades due to their unique
chemical and physical properties. In the present work, we performed a theoretical study of …
chemical and physical properties. In the present work, we performed a theoretical study of …
Structure determination of Gen−(n= 4–30) clusters
K Wang, C Wang, W Li - The European Physical Journal Plus, 2023 - Springer
Determining the structures of germanium clusters can assist in comprehending the origins of
the structures and properties of germanium bulk. As a result, it can pave the way for …
the structures and properties of germanium bulk. As a result, it can pave the way for …
Structure of boron clusters revisited, Bn with n= 14–20
We reinvestigate the structures of neutral boron clusters Bn, with n= 14–20. G3B3
calculations confirm that a transition between 2D and 3D shape occurs at B20, which has a …
calculations confirm that a transition between 2D and 3D shape occurs at B20, which has a …
Multiple local σ-aromaticity of nonagermanide clusters
NV Tkachenko, AI Boldyrev - Chemical Science, 2019 - pubs.rsc.org
Nonagermanide clusters are widely used in inorganic synthesis and are actively studied by
experimentalists and theoreticians. However, chemical bonding of such versatile species is …
experimentalists and theoreticians. However, chemical bonding of such versatile species is …
Study of electronic properties, stabilities and magnetic quenching of molybdenum-doped germanium clusters: a density functional investigation
Evolution of electronic structures, properties and stabilities of neutral and cationic
molybdenum encapsulated germanium clusters (Mo@ Gen, n= 1 to 20) has been …
molybdenum encapsulated germanium clusters (Mo@ Gen, n= 1 to 20) has been …
A disk-aromatic bowl cluster B 30: toward formation of boron buckyballs
The B30 boron cluster has a bowl rather than a double-ring or a triple-ring tubular structure.
This bowl isomer exhibits disk-aromaticity similar to that found for B202− and B19− clusters …
This bowl isomer exhibits disk-aromaticity similar to that found for B202− and B19− clusters …
A particle on a hollow cylinder: the triple ring tubular cluster B 27+
We determined the geometries and chemical bonding phenomena of the B27 system in its
dicationic, cationic, neutral, anionic and dianionic states using DFT computations. In both …
dicationic, cationic, neutral, anionic and dianionic states using DFT computations. In both …
Structural evolution, photoelectron spectra and vibrational properties of anionic GdGe n−(n= 5–18) nanoalloy clusters: a DFT insight
Z Yang, AU Rehman, Z Cao, J Yang - RSC advances, 2022 - pubs.rsc.org
The structural growth of Gd-doped germanium anionic nanoclusters, GdGen−(n= 5–18), has
been explored via quantum chemistry calculations using the mPW2PLYP method and an …
been explored via quantum chemistry calculations using the mPW2PLYP method and an …
The boron conundrum: Bonding in the bowl B30 and B36, fullerene B40 and triple ring B42 clusters
Geometries and bonding of B 30, B 36, B 40 and B 42 clusters were studied using quantum
chemical computations. The bowl B 30 and B 36 and planar B 42 clusters exhibit disk …
chemical computations. The bowl B 30 and B 36 and planar B 42 clusters exhibit disk …
Systematic Investigation of the Structure, Stability, and Spin Magnetic Moment of CrMn Clusters (M = Cu, Ag, Au, and n = 2–20) by DFT Calculations
Binary clusters of transition-metal and noble-metal elements have been gathering
momentum for not only advanced fundamental understanding but also potential as …
momentum for not only advanced fundamental understanding but also potential as …