Mapping ground-state properties of silicon carbide molecular clusters using quantum mechanical calculations: SimCn and (m,n⩽4)

Abstract In this work, the super-cells were used for quantum mechanical calculations of the mixing enthalpia of the BCC phase of the Fe-V system for the ground state. The values of total energy were calculated using 16 -th and 54- atomic super-cells for both clean components and alloys. The mixing enthalpy (ΔH) for the BCC phase was calculated on four 16- and 54- atomic super-cells in the vicinity of pure components, on the basis of which the dependence of the concentration ΔH for BCC alloys in the ferromagnetic state of the Fe-V system of the ground state was built.

Download Full-text

A computational study on heterodimerization of charged porphyrins

Journal of Porphyrins and Phthalocyanines ◽

10.1002/jpp.355 ◽

2001 ◽

Vol 05 (06) ◽

pp. 512-522 ◽

Cited By ~ 1

Author(s):

SAFİYE SAǦ ERDEM

Keyword(s):

Computational Methods ◽

Ground State ◽

Computational Study ◽

Electrostatic Attraction ◽

Quantum Mechanical ◽

Quantum Mechanical Calculations ◽

Face To Face ◽

Ground State Structures ◽

Semi Empirical ◽

Porphyrin Rings

The structures of the charged porphyrins and their dimers have been investigated with computational methods. Dimers have been formed based on electrostatic attraction of the opposite charges on two different porphyrin monomers, tetra ammonium porphyrin (TAP) and tetra carboxy porphyrin (TCP). Semi-empirical quantum mechanical calculations have been employed to explore the most stable ground-state structures of TCP, TAP and their hetero-dimers. Dimeric structures analyzed are all in face-to-face fashion indicating the strong electrostatic attraction between the two porphyrin rings. Calculations have also predicted that the protons transfer from [Formula: see text]; groups to -COO- groups when the interplanar separation is shorter than 3.7 Å.

Download Full-text

Ground-state properties of polytypes of silicon carbide

Physical Review B ◽

10.1103/physrevb.33.2831 ◽

1986 ◽

Vol 33 (4) ◽

pp. 2831-2834 ◽

Cited By ~ 52

Author(s):

P. J. H. Denteneer ◽

W. van Haeringen

Keyword(s):

Silicon Carbide ◽

Ground State ◽

Ground State Properties

Download Full-text

SUPERSYMMETRY: A CONSEQUENCE OF SMOOTHNESS?

International Journal of Modern Physics A ◽

10.1142/s0217751x02009801 ◽

2002 ◽

Vol 17 (15) ◽

pp. 2073-2093

Author(s):

H. B. NIELSEN ◽

S. PALLUA ◽

P. PRESTER

Keyword(s):

Ground State ◽

Vacuum Energy ◽

Point Of View ◽

Quantum Mechanical ◽

Ground State Properties ◽

Mechanical Models ◽

Supersymmetric Theories

The consequences of certain simple assumptions like smoothness of ground state properties and vanishing of the vacuum energy (at least perturbatively) are explored. It would be interesting from the point of view of building realistic theories to obtain these properties without supersymmetry. Here we show, however, at least in some quantum mechanical models, that these simple assumptions lead to supersymmetric theories.

Download Full-text