scholarly journals OsB9−: An Aromatic Osmium-Centered Monocyclic Boron Ring

2021 ◽  
Vol 9 ◽  
Author(s):  
Rui Yu ◽  
Sudip Pan ◽  
Zhong-hua Cui
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Potential Energy ◽  
Photoelectron Spectroscopy ◽  
Global Minimum ◽  
Energy Surface ◽  
Similar Type ◽  
Structure Stability ◽  
The Family ◽  
Triplet Spin State

Transition-metal-centered monocyclic boron wheels are important candidates in the family of planar hypercoordinate species that show intriguing structure, stability and bonding situation. Through the detailed potential energy surface explorations of MB9− (M = Fe, Ru, Os) clusters, we introduce herein OsB9− to be a new member in the transition-metal-centered borometallic molecular wheel gallery. Previously, FeB9− and RuB9− clusters were detected by photoelectron spectroscopy and the structures were reported to have singlet D9h symmetry. Our present results show that the global minimum for FeB9− has a molecular wheel-like structure in triplet spin state with Cs symmetry, whereas its heavier homologues are singlet molecular wheels with D9h symmetry. Chemical bonding analyses show that RuB9− and OsB9− display a similar type of electronic structure, where the dual σ + π aromaticity, originated from three delocalized σ bonds and three delocalized π bonds, accounts for highly stable borometallic molecular wheels.

Investigation of the electronic structure of several transition-metal silicides by x-ray photoelectron spectroscopy

1978 ◽  
Vol 13 (5) ◽  
pp. 529-532 ◽  
Author(s):  
V. V. Nemoshkalenko ◽  
A. I. Zakharov ◽  
V. G. Aleshin ◽  
Yu. A. Matveev
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Photoelectron Spectroscopy ◽  
X Ray ◽  
Metal Silicides

Theoretical study on molecular packing and electronic structure of bi-1,3,4-oxadiazole derivatives

RSC Advances ◽  
2014 ◽  
Vol 4 (94) ◽  
pp. 51942-51949 ◽  
Author(s):  
Haitao Wang ◽  
Fu-Quan Bai ◽  
Xiaoshi Jia ◽  
Di Cao ◽  
Ravva Mahesh Kumar ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Potential Energy ◽  
Interaction Potential ◽  
Energy Surface ◽  
Theoretical Study ◽  
Crystal Packing ◽  
Energy Minimum ◽  
Intermolecular Interaction Potential ◽  
Oxadiazole Derivatives ◽  
Interaction Potential Energy

One of the energy-minimum structures predicted by the intermolecular interaction potential energy surface computed using the M062x/6-31G** method closely resembled the crystal packing.

scholarly journals Bifurcation of Dividing Surfaces Constructed from a Pitchfork Bifurcation of Periodic Orbits in a Symmetric Potential Energy Surface with a Post-Transition-State Bifurcation

2021 ◽  
Vol 31 (14) ◽  
Author(s):  
M. Katsanikas ◽  
M. Agaoglou ◽  
S. Wiggins
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Periodic Orbits ◽  
Lower Energy ◽  
Degrees Of Freedom ◽  
Energy Surface ◽  
Pitchfork Bifurcation ◽  
High Energy ◽  
Symmetric Potential ◽  
The Family

In this work, we analyze the bifurcation of dividing surfaces that occurs as a result of a pitchfork bifurcation of periodic orbits in a two degrees of freedom Hamiltonian System. The potential energy surface of the system that we consider has four critical points: two minima, a high energy saddle and a lower energy saddle separating two wells (minima). In this paper, we study the structure, the range, and the minimum and maximum extent of the periodic orbit dividing surfaces of the family of periodic orbits of the lower saddle as a function of the total energy.

scholarly journals Electronic structure variations of polar and nonpolar ZnO lattices with nitrogen-ion bombardment using synchrotron-based in situ photoemission and X-ray absorption spectroscopy

2020 ◽  
Vol 27 (1) ◽  
pp. 83-89
Author(s):  
Yuyang Huang ◽  
Yaping Li ◽  
Meng Wu ◽  
Hui-Qiong Wang ◽  
Xuebin Yuan ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Metal Oxide ◽  
Photoelectron Spectroscopy ◽  
Transition Metal Oxide ◽  
Material Design ◽  
Surface Polarity ◽  
X Ray ◽  
Nitrogen Ion ◽  
X Ray Absorption

Surface polarity with different crystal orientations has been demonstrated as a crucial parameter in determining the physical properties and device applications in many transition metal oxide and semiconductor compound systems. The influences of surface polarity on electronic structures in nitrogen-incorporated ZnO lattices have been investigated in the present work. The successful doping of nitrogen atoms in ZnO lattices is suggested by the existence of N-related chemical bonds obtained from X-ray photoelectron spectroscopy analysis where a pronounced N–Zn peak intensity has been observed in the (000\bar 1)-terminated polar ZnO compound compared with the (10\bar 10)-terminated nonpolar ZnO compound. An energy shift of the valence band maximum towards the Fermi level has been resolved for both polar and nonpolar ZnO lattices, whereas a charge redistribution of the O 2p hybridized states is only resolved for o-plane ZnO with a polar surface. Angular-dependent X-ray absorption analyses at the O K-edge reveal enhanced surface-state contributions and asymmetric O 2p orbital occupations in the (000\bar 1)-terminated o-plane ZnO compound. The results shed light on the efficient nitrogen doping in ZnO lattices with polar surfaces. The comprehensive electronic structure investigations of correlations between impurity doping and surface polarity in ZnO lattices may also offer guidance for the material design in other transition metal oxide and semiconductor systems.

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