Theoretical study of structural and electronic properties of poly(vinyl chloride) nanotube inclusions

Ano: 2012 | Volume: 4 | Número: 3

Autores: Asaad K. Edaan

Palavras-chave: nanotube, pvc, pm3, homo, lumo, dipole moment

Resumo Inglês:

The structural and electronic properties of inclusion or interconnection
between NT and PVC were studied by quantum semiepirical approximation method using
(PM3) self-consistent field molecular orbital method. The total structural energy, HOMO
level energy, LUMO level energy, band gap (Eg = ELUMO − EHOMO), and dipole moment of
the compounds were calculated. Increasing the distance between NT and PVC led to
decline the total energy difference which led to better interconnection between NT and
PVC and vice versa when the distant is decreased. Therefore the more stable compound
is f. The best electronic energies were obtained at the structures 3c and 3b in the first
distance respectively. The dipole moments for all structures have the following trend: b>
d > c > e > f > a> g.