Atomic topological arrangement: relation between the potential energy and the electronic structure  Page description

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Details of project

  
Identifier
38191
Type K
Principal investigator László, István
Title in Hungarian Atomi topológiai elrendeződés: a potenciális energia és az elektronszerkezet kapcsolata
Title in English Atomic topological arrangement: relation between the potential energy and the electronic structure
Panel Physics 1
Department or equivalent Department of Theoretical Physics (Budapest University of Technology and Economics)
Participants Apagyi, Barnabás
Kádas, Krisztina
Kugler, Sándor Lóránt
Lévay, Péter Pál
Udvardi, László
Starting date 2002-01-01
Closing date 2005-12-31
Funding (in million HUF) 13.530
FTE (full time equivalent) 0.00
state closed project





 

Final report

  
Results in Hungarian
A szénatomok szomszédsági viszonyait felhasználva topológiai koordinátákat adtunk meg hengeres spirális és toroidalis nanocsövekre. Magyarázatot adtunk a különféle alakú nanocső szerkezetek geometriai okaira. A csúcspontok bármely számozásától független olyan gráfelméleti eljárást javasoltunk királis poliéderek, poliéder alakú molekulák vagy gráfok kiralitásának leírására amely megkülönbözteti a két enantiomert. Megoldottuk nanocső elágazások szerkesztésének a problémáját. A Cox-Thompson inverz szórás problémát megoldottuk fázis tolások véges halmazának alkalmazásával. Egyszerű eljárást javasoltunk szoliton gerjesztések vizsgálatára két komponensű Bose-Einstein kondenzátumokra. Az első Born közelítés alapján új közelítő módszert vezettünk be csatolt csatornás kvantumos szórás probléma invertálására lokális csatolási potenciál és rögzített energia esetén. Háromszög és négyszög alakú atomi konfigurációkat találtunk amorf szilícium gőz fázisú lerakódásának szoros kötésű modellezésekor. Kimerítő magyarázatot adtunk kalkogén üvegek fotoindukált térfogati változásaira. Leírtuk a három-, négy- és n-qubit összefonódottság geometriáját. Kapcsolatot találtunk a fonalas fekete lyukak és az összefonódottság geometriája között. A réz (001) felületre rakott kobalt monoréteg magnon spektrumának hosszú hullámhosszú viselkedését vizsgáltuk első elveken alapuló módszerrel.
Results in English
Using the neighboring conditions of carbon atoms we gave topological coordinates for tubular, helical and toroidal nanotubes. We gave explications for various nanotube structures from geometric point of view. A graph-theoretical procedure is proposed for assigning a chirality descriptor to each enantiomer of a chiral polyhedron, polyhedral molecule or graph, independently of any vertex labeling scheme. We have solved the problem of nanotube junction construction. A solution was given for the Cox-Thompson inverse scattering problem using finite set of phase shifts. A simple method is presented to analyze the stability of static solitonic excitations of two-component Bose-Einstein condensates. An approximative method based on the first Born approximation is developed for the solution of the quantum inverse scattering problem at fixed energy for coupled reaction channels. Triangular and square atomic configurations were found in a tight-binding simulation of a-Si networks by vapor deposition processes. We gave a comprehensive explanation of photoinduced volume changes in chalcogenide glasses. We described the geometry of three-, four- and n-qubit entanglement. We have found a relation between stringy black holes and the geometry of entanglement. The long wavelength behavior of the magnon spectrum for Co monolayer on Cu(001) was investigated from first principle.
Full text http://real.mtak.hu/501/
Decision
Yes





 

List of publications

  
D. Schumayer, B. Apagyi: Relation between optical and atomic solitons, Phys. Rev. A65, 053614-1 - 053614-9., 2002
I. László: Topologically determined electronic energy levels and matching problems, Acta Univ. Debreceniensis Series Phys. et Chim. 34-35, 125-130, 2002
P. Lévay: Exactly solvable models of scattering with SL(2,C) symmetry, J. Phys. A35, 6431-6457, 2002
K. Kádas, S. Kugler: Properties of midgap states in doped amorphous silicon and carbon, J. of Opto. El. and Adv. Mat 4, 455-460., 2002
I. László , A. Rassat: Continuous symmery and Chirality Measures for Fullerenes, Structural and Electronic Properties of Molecular Nanosstructures ed. by H. Kuzmany et al. (2002 American Institute of Physics) CP633, 413-416, 2002
A. Rassat, I. László, P.W. Fowleer.: Topological rotational strengths as chirality descriptors for fullerenes, Chemisstry a European Journal 9, 644-651, 2003
D. Schumayer, B. Apagyi: Stability of static solitonic excitations of two-component Bose-einstein condensates in finite range of interspecies scattering length, Phys. Rev. A 69 043620, 2004
I. László, A. Rassat: The geometric structure of deformed nanotubes and the topological coordinates, J. of Chem. Inf. and Comp. Sci. 43, 519-524, 2003
B. Apagyi, Z. Harman and W. Scheid: Solution of the Cox-thompson inverse scattering problem using finite set of phase shifts, J. Phys. A36, 4815-4826, 2003
I. Nagy, B. Apagyi: Stopping Power of an electron Gas for Heavy Unit Charges, Adv. In Quant. Chem.. 46, 268-291, 2004
P. Lévay: The geometry of enanglement: metrics, connections and geometric phase, J. Phys. A37, 1821-1841 ., 2004
P. Lévay: Thomas rotation and the mixed state geometric phase, J. Phys. A37, 4593, 2004
S. Kugler, K. Koháry, K. Kádas, L. Pusztai: Unusual atomic arrangements in amorphous silicon, Sol. State Commun 127, 305-309, 2003
K. Koháry, S. Kugler: Growth of Amorphous Silicon: Low Energy Molecular Dynamics Simulation of Atomic Bombardment, Molecular Simulation 30, 17-22, 2004
L.Udvardi,L.Szunyogh, K.Palotás, P.Weinbergr: First principles fully relativistic study on low energy magnetic excitatios of thin films, Journal of Magnetism and Magnetic Materials 272-276, 304-305, 2004
I. László , A. Rassat: Topological coordinates for deformed nanotubes, Structural and Electronic Properties of Molecular Nanosstructures ed. by H. Kuzmany et al. (2003 American Institute of Physics) CP685, 423-426, 2003
I. László: The electronic structure of nanotubes and the topological arrangements of carbon atoms, In Frontiers of Multifunctional Integrated Nanosystems, 11-18Eds.: E. Buzaneva and P Scharff, 2004 Kluwer Academic Publishers, 2004
I. László: Toplogical aspects beyond the Hückel theory, Internet Electronic Journal of Molecular Design 3, 182-188; http://:www.biochempress.com, 2004
I. László: Topological coordinates for nanotubes, Carbon 42, 983-986, 2004
I. László: The electronic structure of nonpolyhex carbon nanotubes, J. of Chem. Inf. and Comp. Sci. 44, 315-322, 2004
J. Hegedüs, K. Koháry, S. Kugler: Comparative analysis of different preparation methods of chalcogenide glasses: moleculsr dynamics structure simulations, Journal of Non-Crystalline Solids 338-340, 283-286, 2004
S. Jesgarz, B. Apagyi, W. Scheid: Coupled channel inverse scattering problem at fixed energy in Born approximation, J. Phys. A37, 8721-8734, 2004
P. Levay: Geometry of three qubit entanglement, Phys. Rev. A71, 012334, 2005
P. Levay, Sz. Nagy, J. Pipek: An elementary formula for entanglement entropies for fermionic systems, Phys. Rev. A72, 022302, 2005
B. Apagyi, D. Schumayer: Assessment of interspecies scattering lengts a12 from stability of two-component Bose-Einstein condensates, Eur. Phys. J. B45, 55-61, 2005
P. Lévay: On the geometry of a class of N-qubit entanglement monotones, Phys. A38, 9075-9085, 2005
O. Melchert, W. Scheid, B. Apagyi: Inversion of real and complex phase shifts to potentials by the generalized Cox-Thompson ..., J. Phys. G32, 849-858, 2006
P. Lévay: On the geometry of four-qubit invariants, J. Phys. A39, 9533-9545, 2006
L. Pusztai , S. Kugler: Comparison of the structures of evaporated and ion-implanted amorphous silicon samples, J. Phys. Cond. Mat 17, 2617-2624, 2005
J. Hegedüs, S. Kugler: Growth of amorphous selenium thin films: classical versus quantum mechanical molecular dynamics simulation, J. Phys. Cond. Mat 17, 6459-6468, 2005
J. Hegedüs, K. Kohary, S. Kugler: Universal feature of photo-induced volume changes in chalcogenide glasses, J. of Non-Cryst. Solids 352, 1587-1590, 2006
J. Hegedüs, K. Kohary, D: G. Pettifor, K. Shimakawa, S. Kugler: Photoinduced volume changes in amorphous selenium, Phys. Rev. Lett. 95, 206803, 2006
I. László: Topological coordinates for Schlegel diagrams of fullerenes and other planar graphs, Nanostructures: Novel Architecture ed. by M. V. Diudea (2005 Nova Science Publishers, Inc. ) pp 193, 2005
I. László: A possible topological arrangement of carbon atoms at nanotube junctions, Fullerenes, Nanotubes and Carbon Nanostructures 13, 535-541, 2005
I. László: Topological description and construction of single wall carbon nanotube junctions, Croatica Chem. Acta 78, 217-221, 2005
I. László: Geometric and electronic structure of carbon nanotube junctiones obtained by intersection of cylinders, Phys. Stat. Sol. xx, xxx-xxx, 2006
P. Lévay: Stringy black holes and the geometry of entanglement, Phys. Rev. D74, 024030, 2006
I. László: Construction of carbon nanotube junctions, elküldve publikálásra, 2006
J. Hegedüs, K. Kohary, S. Kugler: Light-induced volume changes in amorphous selenium. Molecular dynamics simulation; sample preparation and excitation, J. of Optoel. and Adv. Mater. 7, 59-64, 2005



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