TY - JOUR AU - Somayeh, Eskandari AU - Koltai, János AU - László, István AU - Kürti, Jenő TI - Szén nanocsövek belső tere mint kémiai nanoreaktor JF - FIZIKAI SZEMLE J2 - FIZIKAI SZEMLE VL - 73 PY - 2023 IS - 9 SP - 319 EP - 323 PG - 5 SN - 0015-3257 UR - https://m2.mtmt.hu/api/publication/34495390 ID - 34495390 LA - Hungarian DB - MTMT ER - TY - JOUR AU - Udvardi, László AU - László, István TI - Topological charges of fullerenes JF - JOURNAL OF MATHEMATICAL CHEMISTRY J2 - J MATH CHEM VL - 61 PY - 2023 IS - 2 SP - 335 EP - 342 PG - 8 SN - 0259-9791 DO - 10.1007/s10910-022-01354-7 UR - https://m2.mtmt.hu/api/publication/32896293 ID - 32896293 N1 - Funding Agency and Grant Number: Budapest University of Technology and Economics Funding text: Open access funding provided by Budapest University of Technology and Economics. AB - We defined the topological charge and bump number for fullerenes. All even fullerene isomers from C-20 up to C-70 were constructed. After optimizing the geometry of the molecules the relation between the topological charge, the bump number and the atomization energy were analysed. LA - English DB - MTMT ER - TY - JOUR AU - Fülep, Dávid AU - Zsoldos, Ibolya AU - László, István TI - Self-organising formation of fullerene molecules from graphene patterns JF - IOP CONFERENCE SERIES: MATERIALS SCIENCE AND ENGINEERING J2 - IOP CONF SER MATER SCI ENG VL - 426 PY - 2018 IS - 1 SN - 1757-8981 DO - 10.1088/1757-899X/426/1/012011 UR - https://m2.mtmt.hu/api/publication/30389595 ID - 30389595 LA - English DB - MTMT ER - TY - JOUR AU - Sabirov, DS AU - Ori, O AU - László, István TI - Isomers of the C-84 fullerene: A theoretical consideration within energetic, structural, and topological approaches JF - FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES J2 - FULLER NANOTUB CAR N VL - 26 PY - 2018 IS - 2 SP - 100 EP - 110 PG - 11 SN - 1536-383X DO - 10.1080/1536383X.2017.1405389 UR - https://m2.mtmt.hu/api/publication/3392673 ID - 3392673 AB - Currently, there is no common conception on the stability and achievability of fullerene isomers under the arc-discharge synthesis conditions. Different approaches operate with energetic, structural, and topological parameters of the fullerene molecules to explain why some fullerene isomers are more preferable than the others. In the present work, we have selected the most appropriate approaches based on topological roundness, information entropy, nuclear volumes, and sphericities and compared their predictions with the relevant experimental data on the C-84 fullerene isomers (obeying the isolated pentagon rule) and density functional theory estimates of their stability. We have found that the molecules of most stable (and most abundant) C-84 isomers have the minimal extremal roundness, maximal sphericity, and largest volume and vice versa. In the case of the information entropy, no correlation is observed. Interestingly, the found correlation between the volume and the stability of the C-84 isomers is unexpectedly inverse, i.e. more stable C-84 isomers have larger inner cavities inside, though traditionally large volume is associated with instability of hollow framework molecules. We assume that the large volumes allows enhancing the sphericity of the fullerene cages as we found the last one favoring the stability and the unstable C-84 fullerene cages having low volumes are far from the spherical shape. We think that the results obtained may be extrapolated to other fullerene isomeric sets and contribute to the understanding the grounds of the interconnection in the triad topology - structure - energy underlying structural chemistry. LA - English DB - MTMT ER - TY - JOUR AU - Fülep, Dávid AU - Zsoldos, Ibolya AU - László, István TI - Position Sensitivity Study in Molecular Dynamics Simulations of Self-Organized Development of 3D Nanostructures JF - MATERIALS SCIENCE FORUM J2 - MATER SCI FORUM VL - 885 PY - 2017 SP - 216 EP - 221 PG - 6 SN - 0255-5476 DO - 10.4028/www.scientific.net/MSF.885.216 UR - https://m2.mtmt.hu/api/publication/3169730 ID - 3169730 LA - English DB - MTMT ER - TY - JOUR AU - László, István TI - Topological coordinates for bar polyhex carbon structures JF - THEORETICAL CHEMISTRY ACCOUNTS J2 - THEOR CHEM ACC VL - 134 PY - 2015 IS - 9 PG - 7 SN - 1432-881X DO - 10.1007/s00214-015-1708-5 UR - https://m2.mtmt.hu/api/publication/3009113 ID - 3009113 AB - Very often, the basic information about a nano-structure is a topological one. Based on this topological information, we have to determine the Descartes coordinates of the atoms. In the present paper, we review first the previous results obtained by drawing graphs with the help of various matrices as the adjacency matrix, the Laplacian matrix and the Colin de Verdiere matrix. We explain why they are applicable if the atoms are on spherical surfaces. We have found recently a matrix W which could generate the Descartes coordinates for fullerenes, nanotubes and nanotori and also for nanotube junctions and coils as well. Here will be shown with examples of bar polyhex structures that using the matrix elements of smaller structures, the W matrix of larger structures can be generated. LA - English DB - MTMT ER - TY - CONF AU - Réti, Tamás AU - László, István AU - Fried, Zoltán ED - Bitay, Enikő TI - Fullerén típusú molekulák strukturális jellemzése T2 - FMTÜ XIX. Nemzetközi Tudományos Konferencia PB - Erdélyi Múzeum Egyesület (EME) C1 - Kolozsvár T3 - Műszaki Tudományos Füzetek - FMTÜ, ISSN 2067-6808 ; 19. PY - 2014 SP - 349 EP - 352 PG - 4 DO - 10.36243/fmtu-2014.080 UR - https://m2.mtmt.hu/api/publication/31594446 ID - 31594446 LA - Hungarian DB - MTMT ER - TY - CHAP AU - László, István ED - Ivan, Gutman ED - Biserka, Pokric ED - Damir, Vukicevic TI - My scientific cooperation with Ante Graovac T2 - Mathematical Chemistry Monographs PB - University of Kragujevac CY - Kragujevac PY - 2014 SP - 117 EP - 124 PG - 8 UR - https://m2.mtmt.hu/api/publication/2820194 ID - 2820194 LA - English DB - MTMT ER - TY - JOUR AU - Zólyomi, Viktor AU - Peterlik, H AU - Bernardi, J AU - Bokor, Mónika Zsuzsanna AU - László, István AU - Koltai, János AU - Kürti, Jenő AU - Knupfer, M AU - Kuzmany, H AU - Pichler, T AU - Simon, Ferenc TI - Toward Synthesis and Characterization of Unconventional C66 and C68 Fullerenes inside Carbon Nanotubes JF - JOURNAL OF PHYSICAL CHEMISTRY C J2 - J PHYS CHEM C VL - 118 PY - 2014 IS - 51 SP - 30260 EP - 30268 PG - 9 SN - 1932-7447 DO - 10.1021/jp509755x UR - https://m2.mtmt.hu/api/publication/2798540 ID - 2798540 N1 - Physics Department, Lancaster University, Lancaster, LAI 4YB, United Kingdom Wigner Research Centre for Physics, Hungarian Academy of Sciences, P.O.B. 49, Budapest, H-1525, Hungary Faculty of Physics, University of Vienna, Strudlhof-gasse 4, Wien, A-1090, Austria University Service Centre for Transmission Electron Microscopy (USTEM), Technische Universitát Wien, Wiedner Hauptstrasse 8-10/052, Wien, A-1040, Austria Department of Theoretical Physics, Budapest University of Technology and Economics, Budafoki tit 8, Budapest, H-1111, Hungary Department of Biological Physics, Eótvós University, Pazmany Peter setany 1/A, Budapest, H-1117, Hungary Leibniz Institute for Solid State and Materials Research, Helmholtzstrasse 20, Dresden, 01069, Germany Department of Physics, Budapest University of Technology and Economics, MTA-BME Condensed Matter Research Group, P.O.B. 91, Budapest, H-1521, Hungary Cited By :6 Export Date: 27 June 2022 Correspondence Address: Zólyomi, V.; Physics Department, United Kingdom LA - English DB - MTMT ER - TY - JOUR AU - László, István AU - Zsoldos, Ibolya TI - Molecular dynamics simulation of carbon nanostructures: The D5h C70 fullerene JF - PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES J2 - PHYSICA E VL - 56 PY - 2014 SP - 422 EP - 426 PG - 5 SN - 1386-9477 DO - 10.1016/j.physe.2012.08.009 UR - https://m2.mtmt.hu/api/publication/2084062 ID - 2084062 LA - English DB - MTMT ER -