Structural and electronic properties of Mg, Zn, and Cd from Hartree-Fock and density functional calculations including hybrid functionals

2007 ◽  
Vol 75 (20) ◽  
Author(s):  
Ulrich Wedig ◽  
Martin Jansen ◽  
Beate Paulus ◽  
Krzysztof Rosciszewski ◽  
Priya Sony
Keyword(s):  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Hybrid Functionals

scholarly journals Computational Study of some Double Headed Acyclo-C-Nucleosides

2015 ◽  
Vol 61 ◽  
pp. 1-11
Author(s):  
Sarah Amara ◽  
Noureddine Tchouar ◽  
Salah Belaidi
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
Density Functional ◽  
Computational Study ◽  
Experimental Studies ◽  
Functional Theory ◽  
Hartree Fock ◽  
Structural And Electronic Properties ◽  
Semi Empirical

In the present paper we have a focus in a study of theoretical characterization of three double headed acyclo-C-nucleosides, which are a recent target of experimental studies. The structural and electronic properties of double headed acyclo-C-nucleosides, 1,4-bis (3-mercapto-1H-1,2,4-triazol-5-yl) butane-1,2,3,4-tetrol, 1,4-bis (4-amino-5-mercapto-4H-1,2,4-triazol-3-yl) butane-1,2,3,4-tetrol and 5,5'-(1,2,3,4-tetrahydroxybutane-1,4-diyl) bis (1,3,4-oxadiazole-2(3H)-thione), have been investigated theoretically by performing semi-empirical molecular orbital, ab initio Hartree-Fock (HF) and Density Functional Theory (DFT) calculations. Geometries of the three molecules are optimized at the level of Austin Model 1 (AM1). The electronic properties and relative energies of the molecules have been calculated by HF and DFT in the ground state.

Density functional calculations of structural and electronic properties of a BN-doped carbon nanotube

Carbon ◽  
2010 ◽  
Vol 48 (1) ◽  
pp. 176-183 ◽  
Author(s):  
N. Krainara ◽  
S. Nokbin ◽  
P. Khongpracha ◽  
Ph.A. Bopp ◽  
J. Limtrakul
Keyword(s):  
Carbon Nanotube ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Structural And Electronic Properties

scholarly journals Structural and Electronic Properties of Gold Clusters

2005 ◽  
Vol 1 (4) ◽  
pp. 319-330 ◽  
Author(s):  
Denitsa Alamanova ◽  
Yi Dong ◽  
Habib ur Rehman ◽  
Michael Springborg ◽  
Valeri G. Grigoryan
Keyword(s):  
Total Energy ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Gold Clusters ◽  
Structural And Electronic Properties ◽  
Geometric Packing

We study the structure and energetics of AuN clusters by means of parameterfree density-functional calculations (N ≤ 8), jellium calculations (N ≤ 60), embeddedatom calculations (N ≤ 150), and parameterized density-functional calculations (N ≤ 40) in combination with different methods for determining the structure of the lowest total energy. By comparing the results from the different approaches, effects due to geometric packing and those due to the electronic orbitals can be identified. Different descriptors that highlight the results of the analysis are presented and used.

scholarly journals Structural and electronic properties of the Ptn–PAH complex (n = 1, 2) from density functional calculations

2014 ◽  
Vol 16 (34) ◽  
pp. 18586-18595 ◽  
Author(s):  
Mehdi Mahmoodinia ◽  
Mahsa Ebadi ◽  
Per-Olof Åstrand ◽  
De Chen ◽  
Hong-Ye Cheng ◽  
...  
Keyword(s):  
Catalytic Activity ◽  
Electronic Properties ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Carbon Surface ◽  
Structural And Electronic Properties

The catalytic activity of the Pt atom and dimer can be changed by modifying its chemical surroundings and single layers of Pt atoms have a different catalytic activity as compared to Pt clusters on a carbon surface.

Structural and electronic properties of HCnS− (n = 4–11): anion photoelectron spectroscopy and density functional calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (81) ◽  
pp. 78064-78072
Author(s):  
Xi-Ling Xu ◽  
Bin Yang ◽  
Hong-Guang Xu ◽  
Xiao-Jiao Deng ◽  
Wei-Jun Zheng
Keyword(s):  
Electronic Properties ◽  
Photoelectron Spectroscopy ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Carbon Chain ◽  
Structural And Electronic Properties ◽  
Anion Photoelectron Spectroscopy

The structures of HCnS− are all linear with the H and S atoms locating at two ends of the carbon chain. Their VDEs exhibit a strong odd–even alternation.

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