Probing the structures and bonding of size-selected boron and doped-boron clusters

2019 ◽  
Vol 48 (13) ◽  
pp. 3550-3591 ◽  
Author(s):  
Tian Jian ◽  
Xuenian Chen ◽  
Si-Dian Li ◽  
Alexander I. Boldyrev ◽  
Jun Li ◽  
...  
Keyword(s):  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Boron Clusters

Photoelectron spectroscopy in conjunction with theoretical calculations has been used to investigate size-selected boron clusters, uncovering interesting structures and bonding.

scholarly journals Monovalent lanthanide(I) in borozene complexes

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Wan-Lu Li ◽  
Teng-Teng Chen ◽  
Wei-Jia Chen ◽  
Jun Li ◽  
Lai-Sheng Wang
Keyword(s):  
Magnetic Properties ◽  
Oxidation State ◽  
Photoelectron Spectroscopy ◽  
Global Minimum ◽  
Theoretical Calculations ◽  
Oxidation States ◽  
State Change ◽  
Boron Clusters ◽  
Aromatic Ligand ◽  
Hydrocarbon Molecules

AbstractLanthanide (Ln) elements are generally found in the oxidation state +II or +III, and a few examples of +IV and +V compounds have also been reported. In contrast, monovalent Ln(+I) complexes remain scarce. Here we combine photoelectron spectroscopy and theoretical calculations to study Ln-doped octa-boron clusters (LnB8−, Ln = La, Pr, Tb, Tm, Yb) with the rare +I oxidation state. The global minimum of the LnB8− species changes from Cs to C7v symmetry accompanied by an oxidation-state change from +III to +I from the early to late lanthanides. All the C7v-LnB8− clusters can be viewed as a monovalent Ln(I) coordinated by a η8-B82− doubly aromatic ligand. The B73−, B82−, and B9− series of aromatic boron clusters are analogous to the classical aromatic hydrocarbon molecules, C5H5−, C6H6, and C7H7+, respectively, with similar trends of size and charge state and they are named collectively as “borozenes”. Lanthanides with variable oxidation states and magnetic properties may be formed with different borozenes.

Mixed Metal Oxide Interfaces: An Experimental and Theoretical Assessment of Secondary Metal Influences in Metal Impregnated Aluminas

1994 ◽  
Vol 368 ◽  
Author(s):  
M. Malaty ◽  
D. Singh ◽  
R. Schaeffer ◽  
S. Jansen ◽  
S. Lawrence
Keyword(s):  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Mixed Metal Oxide ◽  
X Ray Diffraction ◽  
Paramagnetic Resonance ◽  
X Ray ◽  
Mixed Metal ◽  
Metal Interactions ◽  
Metal Metal ◽  
Bimetallic System

ABSTRACTStudies of the mixed-metal interface in metal impregnated alumina have indicated the possibility of much metal-metal and metal-substrate interaction. Studies were carried out on NiCu/Al2O3 system which was evaluated to develop a better understanding of the forces that drive modification of the catalytic selectivity of Ni in the presence of Cu. Electron Paramagnetic Resonance (EPR), Powder X-ray Photoelectron Spectroscopy (XPS), X-ray Diffraction (XRD) and theoretical calculations were carried out on this bimetallic system, using Ni,Ag/Al2O3 as a reference as Ni shows negligible electron perturbation on co-adsorbance with Ag onto alumina. XRD results indicate that gross modification of the electronic fields of Ni and Cu are due to direct coupling and intercalation into the alumina matrix. As a result of this phenomena, these materials may form a good base for the development of novel ceramics based on mixed-metal interactions where the intermetallic perturbations are driven by the substrate effects.

A photoelectron spectroscopy and ab initio study of B21−: Negatively charged boron clusters continue to be planar at 21

2012 ◽  
Vol 136 (10) ◽  
pp. 104310 ◽  
Author(s):  
Zachary A. Piazza ◽  
Wei-Li Li ◽  
Constantin Romanescu ◽  
Alina P. Sergeeva ◽  
Lai-Sheng Wang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Photoelectron Spectroscopy ◽  
Ab Initio Study ◽  
Boron Clusters

scholarly journals Polyacrylonitrile/Crown Ether Composite Nanofibres With High Efficiency for Adsorbing Li(I): Experiments and Theoretical Calculations

2021 ◽  
Vol 9 ◽  
Author(s):  
Tao Ding ◽  
Qian Wu ◽  
Mianping Zheng ◽  
Zhen Nie ◽  
Min Li ◽  
...  
Keyword(s):  
Crown Ether ◽  
Adsorption Capacity ◽  
Photoelectron Spectroscopy ◽  
Density Functional ◽  
High Efficiency ◽  
Theoretical Calculations ◽  
Salt Lakes ◽  
Maximum Adsorption Capacity ◽  
Chemical Grafting ◽  
Epoxy Groups

Lithium, as the lightest alkali metal, is widely used in military and new energy applications. With the rapid growth in demand for lithium resources, it has become necessary to improve the effectiveness of extraction thereof. By using chemical grafting and electrospinning techniques, nanofibres containing crown ether were developed for adsorbing Li(I) from the brine in salt lakes, so as to selectively adsorb Li(I) on the premise of retaining specific vacancies of epoxy groups in crown ether. In lithium-containing solution, the adsorbing materials can reach adsorption equilibrium within three hours, and the maximum adsorption capacity is 4.8 mg g−1. The adsorption mechanisms of the adsorbing materials for Li(I) were revealed by combining Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), and X-ray photoelectron spectroscopy (XPS) with density functional theory (DFT) calculation. The results indicated that in crown ether, O in epoxy groups was coordinated with Li(I) to form Li–O and four O atoms in the epoxy groups were used as electron donors. After coordination, two O atoms protruded from the plane and formed a tetrahedral structure with Li(I), realising the specific capture of Li(I). By desorbing fibres that adsorbed Li(I) with 0.5-M HCl, the adsorption capacity only decreased by 10.4% after five cycles, proving ability to regenerate such materials. The nanofibres containing crown ether synthesised by chemical grafting and electrospinning have the potential to be used in extracting lithium resources from the brine in salt lakes.

Structural and bonding properties of BS−/0 and BS3−/0

2018 ◽  
Vol 42 (19) ◽  
pp. 16021-16026 ◽  
Author(s):  
Li-Juan Zhao ◽  
Xi-Ling Xu ◽  
Hong-Guang Xu ◽  
Gang Feng ◽  
Wei-Jun Zheng
Keyword(s):  
Photoelectron Spectroscopy ◽  
Theoretical Calculations ◽  
Bonding Properties ◽  
Anion Photoelectron Spectroscopy

The structures of BS− and BS3− were determined by the combination of size-selected anion photoelectron spectroscopy and theoretical calculations.

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