scholarly journals Electronic structure and bonding in endohedral Zintl clusters

2022 ◽  
Author(s):  
John E. McGrady ◽  
Florian Weigend ◽  
Stefanie Dehnen
Keyword(s):  
Electronic Structure ◽  
Valence Electron ◽  
Zintl Clusters ◽  
Structure And Bonding ◽  
The Relationship ◽  
Bonding Patterns

Despite many different views on the bonding in endohedral Zintl clusters, the relationship between their valence electron count and their structure and bonding patterns is much more uniform than previously anticipated, as highlighted in this article.

Electronic structure and bonding of hydrogen in a screw dislocated bcc Fe

2001 ◽  
Vol 172 (1-2) ◽  
pp. 8-17 ◽  
Author(s):  
A. Juan ◽  
B. Irigoyen ◽  
S. Gesari
Keyword(s):  
Electronic Structure ◽  
Structure And Bonding

The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion

1966 ◽  
Vol 19 (9) ◽  
pp. 1567 ◽  
Author(s):  
RD Brown ◽  
EK Nunn
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Energy ◽  
Electronic Structures ◽  
Valence Electron ◽  
Bond Orders ◽  
Bond Lengths ◽  
Molecular Orbital Study ◽  
Crystalline Environment ◽  
Asymmetric Stretch

A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.

Revealing the Relationship between Semiconductor Electronic Structure and Electron Transfer Dynamics at Metal Oxide–Chromophore Interfaces

2013 ◽  
Vol 117 (48) ◽  
pp. 25259-25268 ◽  
Author(s):  
Robin R. Knauf ◽  
M. Kyle Brennaman ◽  
Leila Alibabaei ◽  
Michael R. Norris ◽  
Jillian L. Dempsey
Keyword(s):  
Electron Transfer ◽  
Electronic Structure ◽  
Metal Oxide ◽  
Semiconductor Electronic ◽  
The Relationship

Electronic structure and bonding in titanium carbosulphide

2000 ◽  
Vol 80 (3) ◽  
pp. 379-394 ◽  
Author(s):  
Bala Ramalingam ◽  
Jan Vanek ◽  
J. M. Maclaren ◽  
M. E. Mchenry ◽  
W. M. Garrisonjr
Keyword(s):  
Electronic Structure ◽  
Structure And Bonding

Electronic Structure and Bonding Properties of the ZrO2/Ni Interface

2002 ◽  
Vol 224-226 ◽  
pp. 355-358 ◽  
Author(s):  
Xiaoping Han ◽  
Yao Zhang ◽  
Sheng Kai Gong ◽  
Hui Bin Xu
Keyword(s):  
Electronic Structure ◽  
Bonding Properties ◽  
Structure And Bonding

scholarly journals Realization of N-Type Semiconducting of Phosphorene through Surface Metal Doping and Work Function Study

2018 ◽  
Vol 2018 ◽  
pp. 1-9 ◽  
Author(s):  
Haocheng Sun ◽  
Yuan Shang ◽  
Yanmei Yang ◽  
Meng Guo
Keyword(s):  
Electronic Structure ◽  
Work Function ◽  
Valence Electron ◽  
Electron Configuration ◽  
Impurity States ◽  
Cu Doping ◽  
Na Doping ◽  
Surface Metal ◽  
Structure Engineering ◽  
Surface Metal Atom

Phosphorene becomes an important member of the layered nanomaterials since its discovery for the fabrication of nanodevices. In the experiments, pristine phosphorene shows p-type semiconducting with no exception. To reach its full capability, n-type semiconducting is a necessity. Here, we report the electronic structure engineering of phosphorene by surface metal atom doping. Five metal elements, Cu, Ag, Au, Li, and Na, have been considered which could form stable adsorption on phosphorene. These elements show patterns in their electron configuration with one valence electron in their outermost s-orbital. Among three group 11 elements, Cu can induce n-type degenerate semiconducting, while Ag and Au can only introduce localized impurity states. The distinct ability of Cu, compared to Ag and Au, is mainly attributed to the electronegativity. Cu has smaller electronegativity and thus denotes its electron to phosphorene, upshifting the Fermi level towards conduction band, resulting in n-type semiconducting. Ag and Au have larger electronegativity and hardly transfer electrons to phosphorene. Parallel studies of Li and Na doping support these findings. In addition, Cu doping effectively regulates the work function of phosphorene, which gradually decreases upon increasing Cu concentration. It is also interesting that Au can hardly change the work function of phosphorene.

Electronic structure and bonding in CaH2: Experiment and theory

1984 ◽  
Vol 51 (10) ◽  
pp. 805-808 ◽  
Author(s):  
J.H. Weaver ◽  
M. Gupta ◽  
D.T. Peterson
Keyword(s):  
Electronic Structure ◽  
Structure And Bonding
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