Electronic structure, stability and spectroscopy of low-lying states of NO−, HNO− and HON− molecular anions

2016 ◽  
Vol 1094 ◽  
pp. 69-81 ◽  
Author(s):  
Berthelot Saïd Duvalier Ramlina Vamhindi ◽  
Mama Nsangou
Keyword(s):  
Electronic Structure ◽  
Structure Stability ◽  
Molecular Anions

Effect of Alloying Elements V, Cr and Ni on the Electronic Structure and Mechanical Properties of FeAl from First-Principles Calculation

2014 ◽  
Vol 887-888 ◽  
pp. 378-383 ◽  
Author(s):  
Yu Chen ◽  
Zheng Jun Yao ◽  
Ping Ze Zhang ◽  
Dong Bo Wei ◽  
Xi Xi Luo ◽  
...  
Keyword(s):  
Mechanical Properties ◽  
Electronic Structure ◽  
Elastic Constants ◽  
First Principles ◽  
Density Functional ◽  
Valence Bond ◽  
Ternary Alloys ◽  
First Principles Calculation ◽  
Structure Stability ◽  
Alloying Element

The structure stability, mechanical properties and electronic structures of B2 phase FeAl intermetallic compounds and FeAl ternary alloys containing V, Cr or Ni were investigated using first-principles density functional theory calculations. Several models are established. The total energies, cohesive energies, lattice constants, elastic constants, density of states, and the charge densities of Fe8Al8 and Fe8XAl7 ( X=V, Cr, Ni ) are calculated. The stable crystal structures of alloy systems are determined due to the cohesive energy results. The calculated lattice contants of Fe-Al-X ( X= V, Cr, Ni) were found to be related to the atomic radii of the alloy elements. The calculation and analysis of the elastic constants showed that ductility of FeAl alloys was improved by the addition of V, Cr or Ni, the improvement was the highest when Cr was used. The order of the ductility was as follows: Fe8CrAl7 > Fe8NiAl7 > Fe8VAl7 > Fe8Al8. The results of electronic structure analysis showed that FeAl were brittle, mainly due to the orbital hybridization of the s, p and d state electron of Fe and the s and p state electrons of Al, showing typical characteristics of a valence bond. Micro-mechanism for improving ductility of FeAl is that d orbital electron of alloying element is maily involved in hybridization of FeAl, alloying element V, Cr and Ni decrease the directional property in bonding of FeAl.

Probing the Electronic Structure of Small Molecular Anions by Photoelectron Imaging†

2003 ◽  
Vol 107 (40) ◽  
pp. 8215-8224 ◽  
Author(s):  
Eric Surber ◽  
Richard Mabbs ◽  
Andrei Sanov
Keyword(s):  
Electronic Structure ◽  
Photoelectron Imaging ◽  
Molecular Anions

Mixed-Valence Cyanopyridine-Bridged Complexes of Pentacyanoferrate and Pentaammineruthenium:  Electronic Structure, Stability, and Redox Reactivity

1996 ◽  
Vol 35 (26) ◽  
pp. 7718-7727 ◽  
Author(s):  
Alejandra E. Almaraz ◽  
Luis A. Gentil ◽  
Luis M. Baraldo ◽  
José A. Olabe
Keyword(s):  
Electronic Structure ◽  
Mixed Valence ◽  
Structure Stability ◽  
Redox Reactivity

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.

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