(Color online) Description of adsorption sites for Se adsorption in SWCNT. p-site is perpendicular to the tube axis. a-site is angled with respect to the tube axis.
(Color online) Radial deformation of nanotubes by Se adsorption in a-CNT (16.6% Se adsorbed in a-site) and p-CNT (16.6% Se adsorbed in p-site).
(Color online) Variation of binding energy and bond length with diameter of the nanotube for Se-adsorption in a-CNT and p-CNT.
(Color online) Strain in the C-C bond at the Se adsorbed site and at the neighboring free site in a-CNTs and p-CNTs. The closed symbols denote the bound site and open symbols refer to the free sites.
Band structure of p-CNT (4,4) with Se coverage (a) pristine, (b) 1-Se adsorbed, (c) 8% Se coverage, (d) 16.6% Se coverage.
Influence of Se adsorption to the band structure of SWCNTs (4,4) (top panel) and (9,9) (bottom panel). (a) and (d) Pristine SWCNT, (b) and (e) 16.6% Se adsorbed a-CNT, (c) and (f) 16.6% Se adsorbed p-CNT.
(Color online) Selenium induced bandgap variation with diameter in p-CNTs. The solid line represents fit to Eg = 2c(do/D). Here D is the diameter, do is the C-C bond distance in graphene, and c is a constant.
(Color online) Unrolled sheet of armchair SWCNT showing the unit vectors a, b, and origin ‘o’ along with the tube axis and supercell length. The A and B sublattices are shown along with the Se adsorption site C (open circles) in a-CNT and site D (close circles) in p-CNT. The vectors a′ and b′ represent unit vectors for adsorbed Se site in a-CNT. The vectors a″ and b″ denote the same for p-CNTs. R is the relative position vector.
(Color online) Charge density of (a) a-CNTs and (b) p-CNTs; showing charge distribution at the Se bound and free sites of SWCNT (4,4).
(Color online) Partial density of states of the p-states in the smallest SWCNT (4,4) for (a) pristine, (b) a-CNT, (c) p-CNT. In pristine, Cp is the contribution from the p-states of carbon. In Se-SWCNTs, the contribution from carbon p-states bonded to Se is indicated as Cb (dashed lines) and that are not bonded to Se is indicated as Cnb (dotted lines). The contribution from Se-p states is indicated as Sep (solid lines).
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