The electron affinity of the uranium atom

2021 ◽  
Vol 154 (22) ◽  
pp. 224307
Author(s):  
Sandra M. Ciborowski ◽  
Gaoxiang Liu ◽  
Moritz Blankenhorn ◽  
Rachel M. Harris ◽  
Mary A. Marshall ◽  
...  
Keyword(s):  
Electron Affinity ◽  
Uranium Atom

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

Electron‐Affinity Substituent in 2,6‐Dicarbonitrile Diphenyl‐1λ 5 ‐Phosphinine (DCNP) Towards High‐Quality Organic Lasing and Electroluminescence under High Current Injection

2021 ◽  
pp. 2104529
Author(s):  
Xun Tang ◽  
Umamahesh Balijapalli ◽  
Daichi Okada ◽  
Buddhika S. B. Karunathilaka ◽  
Chathuranganie A. M. Senevirathne ◽  
...  
Keyword(s):  
Electron Affinity ◽  
Current Injection ◽  
High Current ◽  
High Quality

scholarly journals Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

2021 ◽  
Vol 23 (12) ◽  
pp. 7418-7425
Author(s):  
Magdalena Laurien ◽  
Himanshu Saini ◽  
Oleg Rubel
Keyword(s):  
Electronic Structure ◽  
Conduction Band ◽  
Electron Affinity ◽  
Band Alignment ◽  
Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

An interpretation on the thermodynamic properties of liquid Pb–Te alloys

2020 ◽  
Vol 39 (1) ◽  
pp. 297-303
Author(s):  
Toru Akasofu ◽  
Masanobu Kusakabe ◽  
Shigeru Tamaki
Keyword(s):  
Thermodynamic Properties ◽  
Electron Affinity ◽  
Ionization Energy ◽  
Narrow Band ◽  
Structural Information ◽  
Lead Telluride ◽  
Liquid Lead ◽  
Metallic State ◽  
Ternary Solution ◽  
Conduction Electrons

AbstractThe bonding character of liquid lead telluride \text{PbTe} is thermodynamically investigated in detail. Its possibility as an ionic melt composed of cation {\text{Pb}}^{2+} and anion {\text{Te}}^{2-} is not acceptable, by comparing the ionization energy of \text{Pb} atom, electron affinity of \text{Te} atom and the ionic bonding energy due to the cation {\text{Pb}}^{2+} and anion {\text{Te}}^{2-} with the help of structural information. Solid lead telluride PbTe as a narrow band gap semiconductor might yield easily the overlapping of the tail of valence band and that of conduction one. And on melting, it becomes to an ill-conditioned metallic state, which concept is supported by the electrical behaviors of liquid Pb–Te alloys observed by the present authors. As structural information tells us about the partial remain of some sorts of covalent-type mono-dipole and poly-dipole of the molecule \text{PbTe}, all systems are thermodynamically explained in terms of a mixture of these molecules and cations {\text{Pb}}^{4+} and {\text{Te}}^{2+} and a small amount of the conduction electrons are set free from these elements based on the ternary solution model.

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