Band Gaps for Some Specific Photonic Crystals Structures

Ciobanu, M.; Preda, L.; Săvăstru, D.; Savastru, Roxana; Carstea, E. M.

doi:10.1166/qm.2013.1026

Cited by 7 publications

(6 citation statements)

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“…As distinct from the binding energy (−0 543 eV), the strong interaction of Al with B 24 N 24 leads to significant electron transfer from the metal to the B 24 N 24 nanocage. [47][48][49][50][51][52][53][54][55][56][57][58][59][60][61][62][63][64][65] Table I shows the levels of energy for the empty B 24 N 24 and the endohedral B 24 N 24 nanocages. It was clearly found that the empty B 24 N 24 nanocage does not show the effects of spin splitting so the gap of energy between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) of B 24 N 24 is the same (4.431 eV) for the majority spin or the minority spin.…”

Section: Resultsmentioning

confidence: 99%

Spin Polarization of Electrons in Metallohedral B₂₄N₂₄ Nanocage: A Density Functional Theory Investigation

Ganji¹,

Boshra²,

Bakhshandeh³

2013

j comput theor nanosci

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First principles calculations based upon density functional theory (DFT) with the spin polarized generalized gradient approximation (SGGA) have been performed to study the spin polarization phenomenon induced by inserting light metals (Li, Na, K, Mg, Ca and Al) into the B 24 N 24 nanocage. The obtained binding energies show that Al and K atoms being incorporated into the B 24 N 24 nanocage can form most stable complexes while other metals might form unstable complex with positive binding energy. Spin polarization causes the modification of HOMO-LUMO energy gaps of endohedral derivatives of alkali metals as well as Al atom. The energy gap varies with the metal atom confined in B 24 N 24 cluster. However, the penetration of an Al atom into the respective nanocage needs a high barrier energy (9.45 eV), in comparison to the Li atom (1.36 eV). Our findings reveal that edohedral Al@B 24 N 24 clusters introduced as possible materials for nanoscale spintronics devices.

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Section: Resultsmentioning

confidence: 99%

Spin Polarization of Electrons in Metallohedral B₂₄N₂₄ Nanocage: A Density Functional Theory Investigation

Ganji¹,

Boshra²,

Bakhshandeh³

2013

j comput theor nanosci

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“…The structures proposed can also generate an on-axis foucsing and beam splitting by attaching the MDM waveguide array. Compared with existing beam modulation structure that can bend light, [17][18][19] our designs have advantages in ease of fabrication and capability to perform in the far field. The active control of deflection angle has great applications to scanning, SPs antenna, optical controlling and so on.…”

Section: Resultsmentioning

confidence: 99%

Beam Bending Effect in Metal-Dielectric-Metal Structure with Graded Width of Guiding Region

Zheng¹,

Xiao²,

Lai³

et al. 2013

Jnl of Comp & Theo Nano

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We numerically present and demonstrate a plasmonic device based on arrays of nanoscale metaldielectric-metal (MDM) slits with graded width of dielectric region and uniform thickness of metallic layers. The structure can be used to bend light and compensate for angles of incidence. The physical principle of these phenomena are evaluated from asymmetric phase front of surface plasmon polaritons exiting the slits because of the continuous change of the slit width. Our numerical simulations with finite-difference time-domain (FDTD) technique reveals that on-axis foucsing and beam splitting can also be achieved.

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“…The frontier orbital energies are a key molecular parameter in the study of the electronic structure of organic compounds, where HOMO is related with nucleophilicity and LUMO is related with electrophilicity. [20][21][22] These characters can be observed as a result of HOMO or LUMO values. The molecule that has the lowest HOMO value has the weaker donating electron capacity.…”

Section: Energetic Aspect and Electronic Structure Of Dapsone And Relmentioning

confidence: 99%

A Theoretical Study of the Dapsone Derivatives on Methemoglobin

Borges¹,

Vale²,

Schalcher³

et al. 2013

j comput theor nanosci

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Quantum chemical calculations at the B3LYP level of theory, together with the 6-31G * basis sets, were employed to obtain electronic properties of the dapsone and related derivatives in order to study their methemoglobinemia mechanism. The electronic properties such as HOMO, LUMO, ionization potential, MEPs, and spin densities were correlated to redox properties of the compounds studied. The results show that the amine linked to the aniline moiety at the para-position is the main contributor to methemoglobin property. The sulfone moiety is responsible for the electron transition between both aniline rings. The lowest ionization potential is related with the increase of methemoglobinemia.

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Band Gaps for Some Specific Photonic Crystals Structures

Cited by 7 publications

References 0 publications

Spin Polarization of Electrons in Metallohedral B₂₄N₂₄ Nanocage: A Density Functional Theory Investigation

Spin Polarization of Electrons in Metallohedral B₂₄N₂₄ Nanocage: A Density Functional Theory Investigation

Beam Bending Effect in Metal-Dielectric-Metal Structure with Graded Width of Guiding Region

A Theoretical Study of the Dapsone Derivatives on Methemoglobin

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Band Gaps for Some Specific Photonic Crystals Structures

Cited by 7 publications

References 0 publications

Spin Polarization of Electrons in Metallohedral B24N24 Nanocage: A Density Functional Theory Investigation

Spin Polarization of Electrons in Metallohedral B24N24 Nanocage: A Density Functional Theory Investigation

Beam Bending Effect in Metal-Dielectric-Metal Structure with Graded Width of Guiding Region

A Theoretical Study of the Dapsone Derivatives on Methemoglobin

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Spin Polarization of Electrons in Metallohedral B₂₄N₂₄ Nanocage: A Density Functional Theory Investigation

Spin Polarization of Electrons in Metallohedral B₂₄N₂₄ Nanocage: A Density Functional Theory Investigation