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Ab initio study of the vibrational properties of single-walled silicon nanotubes

Domenii publicaţii > Fizica + Tipuri publicaţii > Articol în revistã ştiinţificã

Autori: Diana Bogdan, Radu Isai, Adrian Calborean, Cristian Morari

Editorial: Physica E-Low-Dimensional Systems & Nanostructures, 44(7-8), p.1441-1445, 2012.

Rezumat:

We investigate the vibrational properties of pentagonal and hexagonal single walled silicon nanotubes by using DFT and the frozen phonons method. The phononic band structure and the vibrational density of states are reported. The stability of each structure is discussed based on these results. We investigate the influence of isotopic substitutions upon the vibrational density of states for the two types of nanotubes. Finally, we show that the model of vibrational Hamiltonian in a diatomic chain can be used to give a qualitative description of the relation between the amount of isotopically substituted layers in the nanotube and their influence upon the vibrational density of states.

Cuvinte cheie: Vibrational properties for hexagonal single walled silicon nanotubes by DFT and frozen phonons; Phononic band structure; The structures are stable; Vibrational density of states and influence of isotopic substitutions upon the vibrational density of states; Vibrational modes can be controlled by isotopic substitutions

URL: http://www.sciencedirect.com/science/article/pii/S1386947712000859