Ab Initio Study of Electronic Structure of RDX Molecular Crystal

1992 ◽  
Vol 296 ◽  
Author(s):  
Guang Gao ◽  
Ravindra Pandey ◽  
A. Barry Kunz
Keyword(s):  
Electronic Structure ◽  
Hot Spots ◽  
Molecular Crystal ◽  
Perfect Crystal ◽  
Local Region ◽  
Molecular Cluster ◽  
Ab Initio Study ◽  
Hartree Fock ◽  
Cyclotrimethylene Trinitramine ◽  
Defective Crystal

AbstractAn embedded molecular cluster model is used to study the electronic structure of cyclotrimethylene trinitramine(RDX) molecular crystal. In this model, a molecular cluster describing a local region of the crystal is treated in the Hartree-Fock approximation. The embedding lattice is represented by multipoles that are determined quantum-mechanically. Cluster-lattice orthogonality is achieved by transforming canonical orbitals to orbitals which are localized on individual molecular sites by means of a self-consistent localization potential. Results for the free molecule and the perfect crystal demonstrate the domination of three N-NO2 groups on intermolecular properties. For the defective crystal, results show a significant distortion in the electronic structure caused by local deformations in the lattice that may account for the formation of hot spots.

Hartree-fock ab initio study of relaxation and electronic structure of lithium oxide slabs

1991 ◽  
Vol 52 (9) ◽  
pp. 1155-1164 ◽  
Author(s):  
Albert Lichanot ◽  
Michel Gelize ◽  
Christiane Larrieu ◽  
Cesare Pisani
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Lithium Oxide ◽  
Ab Initio Study ◽  
Hartree Fock

Synthesis, molecular, crystal and electronic structure of [(C6H6)RuCl2(picoline)]

Polyhedron ◽  
2006 ◽  
Vol 25 (13) ◽  
pp. 2519-2524 ◽  
Author(s):  
J.G. Małecki ◽  
M. Jaworska ◽  
R. Kruszynski
Keyword(s):  
Electronic Structure ◽  
Molecular Crystal ◽  
Crystal And Electronic Structure

Electronic structure and optical properties of CuWO4: An ab initio study

2012 ◽  
Vol 63 ◽  
pp. 163-167 ◽  
Author(s):  
M.V. Lalić ◽  
Z.S. Popović ◽  
F.R. Vukajlović
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Effect of Chromium and Vanadium on Nanolayered Ternary Carbides: AB Initio Study

2009 ◽  
Vol 609 ◽  
pp. 239-242
Author(s):  
A.E. Merad ◽  
M.B. Kanoun
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Ab Initio ◽  
Structural Parameters ◽  
Ab Initio Study ◽  
Generalized Gradient ◽  
Generalized Gradient Approximation ◽  
Full Relaxation ◽  
Relaxation Procedure ◽  
Ternary Carbides

The Cr2AlC and V2AlC nanolayered ternary carbides are studied by performing APW-lo ab initio total energy calculations within the recent Wu-Cohen generalized gradient approximation GGA. Using full relaxation procedure of the volume and the atomic positions we obtained the structural parameters and electronic structure of the optimization hexagonal. Results were compared with the experimental ones. Interesting features are deduced. In fact, we have shown why these materials are conductors.

Synthesis, molecular, crystal and electronic structure of [RuCl3(NO)(PPh3)(HPz)]

Polyhedron ◽  
2005 ◽  
Vol 24 (2) ◽  
pp. 359-368 ◽  
Author(s):  
J.G. Małecki ◽  
M. Jaworska ◽  
R. Kruszynski
Keyword(s):  
Electronic Structure ◽  
Molecular Crystal ◽  
Crystal And Electronic Structure

Tailoring the electronic structure and magnetic properties of pyrochlore Co2Ti1-xGexO4: A GGA+U ab initio study

2021 ◽  
Author(s):  
Sayandeep Ghosh ◽  
Sobhit Singh ◽  
Debashish Das ◽  
Subhradip Ghosh ◽  
Pankaj Kumar Mishra ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study
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