New class of non-carbon AlP nanotubes: Structure and electronic properties

Lisenkov, S.; Виноградов, Г. А.; Лебедев, Н. Г.

doi:10.1134/1.1914878

Cited by 18 publications

(16 citation statements)

References 35 publications

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“…As can be seen in Figure , the octagonal AlP nanotube possesses a band gap of 1.80 eV, suggesting semiconductive properties. This band gap is found to be smaller than those previously reported for AlP nanotubes with a hexagonal lattice, which are reported to possess band gaps of 2.68 and 2.89 eV with comparable diameter lengths . This is also in contrast to reports of bulk AlP, which has been reported to possess a band gap of 2.5 eV .…”

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confidence: 88%

“…In addition to carbon and boron nitride nanotubes, silicon nanotubes have also been reported to possess properties useful for applications in H storage, battery anodes, CO adsorption, and H 2 dissociation. − Given the similarities between carbon and boron nitride, it is possible that nanotubes consisting of Al and P atoms can be formed; in fact, reports have shown that such nanotubes can be formed. , In addition, nanotubes are commonly reported to possess hexagonal lattice structures. Recent reports, however, have shown that nonhexagonal geometries such as the pentagon can be used for the lattice configuration during the design of materials .…”

mentioning

confidence: 99%

“…11−14 Given the similarities between carbon and boron nitride, it is possible that nanotubes consisting of Al and P atoms can be formed; in fact, reports have shown that such nanotubes can be formed. 15,16 In addition, nanotubes are commonly reported to possess hexagonal lattice structures. Recent reports, however, have shown that nonhexagonal geometries such as the pentagon can be used for the lattice configuration during the design of materials.…”

mentioning

confidence: 99%

“…This effect has also been reported previously for an AlP nanotube with a hexagonal lattice. 15 In contrast, nanotubes consisting of carbon, boron nitride, and silicon are reported in which the atoms remain flat. 11,25,26 In addition, vibrational analysis is performed for reference.…”

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confidence: 99%

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Tuning the Electronic Structure of an Aluminum Phosphide Nanotube through Configuration of the Lattice Geometry

Takahashi¹,

Takahashi

2018

ACS Appl. Nano Mater.

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The core lattice geometry of an aluminum phosphide (AlP) nanotube is altered from a hexagonal lattice to an octagonal lattice, and its effects on the electronic structure are investigated using first-principles calculations. The binding energy of the octagonal AlP nanotube is calculated to be −0.15 eV/atom, which denotes an exothermic reaction and results in the octagonal AlP nanotube being thermodynamically stable. Al and P atoms possess an average of 11.07 and 16.86 electrons, respectively, suggesting ionic bonding, while the atoms align to form alternating layers of elements within the nanotube wall. The electronic structure of the octagonal AlP nanotube suggests semiconductive properties of the nanotube. In addition, the presence of defects makes the nanotube more reactive against H, with an Al defect more reactive against H. By direct manipulation of the core lattice geometry and the purposeful introduction of defects, the conductivity and reactivity of an AlP nanotube can be tuned, and AlP nanotubes with properties more desirable for applications in electronics and optics can be designed.

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confidence: 88%

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confidence: 99%

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confidence: 99%

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Tuning the Electronic Structure of an Aluminum Phosphide Nanotube through Configuration of the Lattice Geometry

Takahashi¹,

Takahashi

2018

ACS Appl. Nano Mater.

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“…As can be seen in Table 8, in all of studied configurations, after adsorbing H 2 S on the surface of AlPNT, the CS I values of both 27 Al and 31 P are increased, especially the CS I values of Al and P nucleus that are in the neighborhood of the gas adsorption site. Due to the difference in physical concepts of these parameters, the direction of variations for isotropic and anisotropic chemical shielding is different [35,[58][59][60][61]. The comparison between the Al and P NMR parameters show that the CS I values of P sites are larger than Al sites.…”

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confidence: 91%

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

Zaboli

Raissi

2015

Struct Chem

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Density functional theory (DFT) calculations at the B3LYP/6-31G* level are performed to investigate the adsorption properties and quantum molecular descriptors of H 2 S adsorbed on the external surface of (6,0) single-walled aluminum phosphide nanotube (AlPNT). The vibrational frequencies and physical properties such as dipole moment, chemical potential, chemical hardness and chemical electrophilicity of all studied configurations have been systematically explored. Also, the interaction of H 2 S gas and AlPNT on the basis of five reactivity descriptors such as the overall stabilization energy (DE SE(AB) ), the individual energy change of the acceptor (DE A(B) ), the individual energy change of donor (DE B(A) ), the global electrophilicity difference of AlPNT and H 2 S gas (Dw) and charge transfer (DN) has been explained. All adsorptions are electronically harmless processes and venial impacts on the energy gap of the AlP nanotube. The natural bond orbital calculations are done to derive natural atomic orbital occupancies. The H 2 S molecule physisorbed on the surface of pristine AlP nanotube with adsorption energy of about -20 kJ/mol. The AIM theory has been also used to examine the properties of the bond critical points: their electron densities and Laplacians. The adsorption energy of H 2 S molecule is not so large to hinder the recovery of the AlPNT, and therefore, the sensor will possess short recovery times. Electronic structures of pristine AlPNT and adsorbed H 2 S gas AlPNT models are examined by DFT calculations of chemical shielding (CS) parameters of 27 Al and 31 P atoms. The isotropic and anisotropic CS parameters are divided into layers based on the detection of similar electronic environments by the atomic sites of each layer.

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Electronic structure and physical properties of M_iX_i clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio study

Ončák

Srnec

2007

J Comput Chem

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Ab initio calculations of structural stability and properties of selected IIIa-Va monomers (BN, BP, AlN, AlP), and dimers and trimers thereof are presented. It was demonstrated that multireference methods are needed for an appropriate description of the electronic structure of the diatomics under study. The energy differences between the quasi-degenerated states of monomers were determined: in the range of 220-257 cm(-1) for the X3Pi --> A1Sigma+ in BN, 277-311 cm(-1) for the X3Pi --> A3Sigma(-) in AlN, and 344-768 cm(-1) for the X3Sigma(-) --> A3Pi in the AlP molecule. Many stable isomers of dimers and trimers were optimized and the structural patterns of the species were established. Although the (BN)(i) isomers prefer linear and cyclic geometries with a metal-nonmetal sequence, the structure of the (AlN)(i) species is determined by strong N--N interactions; the geometric patterns of the (BP)(i) and (AlP)(i) systems are more involved. The electronic structure and physical and chemical properties of the most stable dimers and trimers were calculated. As to electronic spectra, absorption bands in the visible and infrared region were found. The calculated low-lying excited states, electron distribution and partially biradical character of structures along with the variety of stable isomers indicate high chemical reactivity of the studied IIIa-Va microclusters.

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New class of non-carbon AlP nanotubes: Structure and electronic properties

Cited by 18 publications

References 35 publications

Tuning the Electronic Structure of an Aluminum Phosphide Nanotube through Configuration of the Lattice Geometry

Tuning the Electronic Structure of an Aluminum Phosphide Nanotube through Configuration of the Lattice Geometry

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

Electronic structure and physical properties of M_iX_i clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio study

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New class of non-carbon AlP nanotubes: Structure and electronic properties

Cited by 18 publications

References 35 publications

Tuning the Electronic Structure of an Aluminum Phosphide Nanotube through Configuration of the Lattice Geometry

Tuning the Electronic Structure of an Aluminum Phosphide Nanotube through Configuration of the Lattice Geometry

The analysis of electronic structures, adsorption properties, NBO, QTAIM and NMR parameters of the adsorbed hydrogen sulfide on various sites of the outer surface of aluminum phosphide nanotube: a DFT study

Electronic structure and physical properties of MiXi clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio study

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Electronic structure and physical properties of M_iX_i clusters (M = B, Al; X = N, P; i = 1, 2, 3): Ab initio study