Naslov
Shape analysis of carbon nanotube junctions

Autori
Graovac, Ante ; Laszlo, Istvan, Pisanski, Tomaž

Izvornik
MATCH Communications in mathematical and in computer chemistry (0340-6253) 60 (2008); 917-926

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
carbon nanotubes ; junctions ; topological coordinates ; Laplacian matrix ; shape analysis

Sažetak
Using the eigenvectors of the Laplacian matrix of the graph describing the topology of a nanotube junction we have developed a shape analysis. The X, Y, Z relaxed Descartes coordinates of the atoms were calculated as a linear combination of the eigenvectors. We have obtained that the partial sums generated 3D structures only if they contained all the three bi-lobal eigenvectors of the Laplacian. We have found partial sums that produced satisfactory initial coordinates for molecular mechanics calculations.

Izvorni jezik
Engleski

Znanstvena područja
Matematika, Fizika, Kemija

POVEZANOST RADA