Adsorption on carbon nanotubes: quantum spin tubes, magnetization plateaus, and conformal symmetry

We formulate the problem of adsorption onto the surface of a carbon nanotube as a lattice gas on a triangular lattice wrapped around a cylinder. This model is equivalent to an XXZ Heisenberg quantum spin tube. We find density plateau structures for armchair, zigzag, and chiral nanotubes. The zigzags are special and have extensive zero temperature entropy plateaus in the classical limit. Quantum effects lift the degeneracy, leaving gapless excitations described by a c = 1 conformal field theory with compactification radius quantized by the tube circumference.     

Ar and Kr adsorption on Ag(111)

Precise structural and thermodynamic studies of Kr and of Ar adsorbed on Ag(111) are made using low energy electron diffraction. The phase diagram, lattice constants of the unconstrained monolayer and of the monolayer in equilibrium with the bilayer, latent heats of adsorption and isosteric heats are measured. The results are similar to those of an earlier study of Xe adsorbed on Ag(111). The results are compared to model calculations using effective lateral interactions which are similar to those for Xe/Ag(111). Comparison of the results for Xe, Kr, and Ar on Ag(111) is made using corresponding states scalings. A comparison is also made with properties of the non-registry phases of Xe, Kr, and Ar on basal plane graphite.     

Ar adsorptions on Al (111) and Ir (111) surfaces: a first-principles study

We investigate the adsorptions of Ar on Al (111) and Ir (111) surfaces at the four high symmetry sites, i.e., top, bridge, fcc- and hcp-hollow sites at the coverage of 0.25 monolayer (ML) using the density functional theory within the generalized gradient approximation of Perdew, Burke and Ernzerhof functions. The geometric structures, the binding energies, the electronic properties of argon atoms adsorbed on Al (111) and Ir (111) surfaces, the difference in electron density between on the Al (111) surface and on the Ir (111) surface and the total density of states are calculated. Our studies indicate that the most stable adsorption site of Ar on the Al (111) surface is found to be the fcc-hollow site for the (2 × 2) structure. The corresponding binding energy of an argon atom at this site is 0.538 eV/Ar atom at a coverage of 0.25 ML. For the Ar adsorption on Ir (111) surface at the same coverage, the most favourable site is the hcp-hollow site, with a corresponding binding energy of 0.493 eV. The total density of states (TDOS) is analysed for Ar adsorption on Al (111) surface and it is concluded that the adsorption behaviour is dominated by the interaction between 3s, 3p orbits of Ar atom and the 3p orbit of the base Al metal and the formation of sp hybrid orbital. For Ar adsorption on Ir (111) surface, the conclusion is that the main interaction in the process of Ar adsorption on Ir (111) surface comes from the 3s and 3p orbits of argon atom and 5d orbit of Ir atom.     

Amino acid adsorption on single-walled carbon nanotubes

We investigate and discuss the adsorption of a few amino acids on (3,3) carbon nanotubes and on graphite sheets through calculations within density functional theory. Results show weak binding of the biomolecules on both substrates, but through generally favourable adsorption pathways. Zwitterion adsorption through the charged amine and carboxylate groups are bound stronger to the nanotube surface in comparison to their nonionic counterparts, as well as on histidine, phenylalanine, and cysteine side chain groups fixed in specific orientations. Binding strengths on graphite suggest dissimilar trends for amino acid interactions with increasing nanotube diameter.     

Nonwetting and sticking of the heavy rare gases on potassium surfaces

We have investigated the adsorption, growth, and desorption of Ar, Kr, and Xe on K mono- and multilayers on Ru(001) at 6.5 K. In all cases, three-dimensional growth from very low rare gas (RG) coverages on, clearly indicates nonwetting, and the desorption energies for low RG coverages are much lower than the RG sublimation energies, and lower on K multi- than on K monolayers. Nevertheless, initial sticking coefficients of the RG on both types of K layers are well defined and not dominated by nucleation or by impurities or defects. Their values and dependence on type of substrate can be understood qualitatively, and quantitatively for Ar in terms of a recently developed quantum mechanical model, extending adsorption dynamics studies to nonwetting systems.     

One-dimensional and two-dimensional quantum systems on carbon nanotube bundles

We report the first measurement of the structure of 4He atoms adsorbed on bundles of single-walled carbon nanotubes. Neutron diffraction techniques and nanotube samples closed at the end were used. At low coverage, 4He forms a 1D, single line lattice along the grooves between two nanotubes on the surface of the nanotube bundles. As coverage is increased, additional lines of 1D lattices form along the grooves. This is followed by an incommensurate, 2D monolayer covering the whole nanotube bundle surface. The lattice constants of these 1D and 2D systems are largely independent of filling once a single 1D line is formed. No occupation of the interstitial channels between nanotubes is observed in the present sample.     

Gas adsorption on a single walled carbon nanotube-model simulation

We simulate the conduction variation of a gas-adsorbed carbon nanotube by a hybridization model, which has been previously used to simulate the gas adsorption on a nanographite ribbon. Two energy parameters, hybridization interaction and orbital energy level, are employed to simulate and distinguish the adsorbed gases. Two mechanisms, carrier localization and charge distribution, coexist in the gas adsorption process and provide a qualitative explanation for the current increase or decrease in gas adsorption experiments for the carbon nanotube.     

First-principles study of Ar adsorptions on the （111） surfaces of Pd, Pt, Cu, and Rh

In the present paper we give a detailed report on the results of our first-principles investigations of Ar adsorptions at the four high symmetry sites on M （111） （M =Pd, Pt, Cu, and Rh） surfaces. Our studies indicate that the most stable adsorption sites of Ar on Pd （111） and Pt （111） surfaces are found to be the fcc-hollow sites. However, for Ar adsorptions on Cu （111） and Rh （111） surfaces, the most favorable site is the on-top site. The density of states （DOS） is analyzed for Ar adsorption on M （111） surfaces, and it is concluded that the adsorption behavior is dominated by the interaction between 3s, 3p orbits of Ar atoms and the d orbit of the base metal atoms.     

Isospin dependence of the isotopic distributions from 36Ar and 40Ar fragmentation at about 60 MeV/nucleon

Fragments produced in the reactions of 69 MeV/nucleon ³⁶Ar and 55 MeV/nucleon ⁴⁰Ar on a Be target have been measured experimentally. The isotopic distributions from fragmentation reaction for both projectiles are compared with modified statistical abrasion-ablation model calculations. A strong isospin effect exhibits in the fragment distributions produced in ³⁶Ar and ⁴⁰Ar fragmentation. Experimental evidence for the disappearance of the isospin effect in the isotopic distributions produced by projectile fragmentation is observed with the increase of the violence of nuclear reaction. Received: 15 November 2000 / Accepted: 11 April 2001     

Charge transfer from ammonia physisorbed on nanotubes

We report the use of nanotube field-effect transistor devices for chemical sensing in a conducting liquid environment. Detection of ammonia occurs through the shift of the gate voltage dependence of the source-drain current. We attribute this shift to charge transfer from adsorbed ammonia molecules, with the amount of charge estimated to be as small as 40 electrons for the smallest shift detected. Using the concentration dependence of the response as an adsorption isotherm, we are able to measure the amount of charge transfer to be 0.04 electron per ammonia molecule.     

Hydrogen adsorption on SiC nanotube under transverse electric field

Using density functional theory, we present a model to illustrate that under a transverse electric field the overall amount of hydrogen storage can be increased on the SiC nanotube. Due to the cylindrical shape of the nanotube, an electric field does not have the similar effects on the different adsorption sites. Although it has the desired effects on some sites, the electric field may lead the binding energy to decrease on some other sites. We demonstrate that the binding energy decreases slightly just on the two small areas and increases significantly on the largest part of the nanotube surface.     

X-ray irradiation effect of double walled carbon nanotube

We have studied double-walled carbon nanotube (DWNT) irradiated by soft X-ray by Raman scattering spectroscopy and the spectral characteristics are compared to single-walled carbon nanotube (SWNT) irradiated under the same condition. We proved that DWNT is more stable for the X-ray induced defect formation than SWNT. Moreover, we found that the outer tube of DWNT was more sensitive on X-ray irradiation than the inner tube. The defect was recovered by annealing in Ar at lower temperature than that of SWNT. Based on these results, we inferred that X-ray irradiation leads to formation of interstitial-vacancy pairs, Frenkel defects, in carbon nanotube. The interstitial-vacancy separation on the inner tube of DWNT is conceivably shorter than that of the outer tube.     

波包宽度对弹核碎裂反应截面的影响

运用改进的量子分子动力学(ImQMD)模型嫁接GEMINI统计衰变模型对波包宽度与弹核碎裂反应截面之间的关系进行了理论分析,分析了不同的波包宽度对400 AMeV 36Ar+C,20Ne与C,Al,Cu,Sn弹核碎裂反应截面的影响,分析了同位素36Ar,40Ar与Al反应在不同的波包宽度下的同位素分布。分析结果表明:波包宽度的选择影响着弹核碎裂的反应截面,并且与核反应体系有关。当σ2_r = 2 fm2时的计算结果与实验结果一致;而σ_r =(0.88+0.09 A1/3) fm的计算结果与体系有很大的关系,对弹核碎裂的反应截面影响明显。不的波包宽度对丰中子核40Ar的弹核碎裂反应截面的影响要小于对36Ar的弹核碎裂反应截面的影响,而且随体系分布的波包宽度计算的同位素要比σ2_r =2 fm2时计算的同位素多。The relations between wave packet width and projectile fragmentation cross sections are studied in theory by using the improved quantum molecular dynamics (ImQMD) and GEMINI models. The effect of different wave packet width for projectile fragmentation cross sections is analyzed for the reaction 36Ar on C, 20Ne on C, Al, Cu, Sn at 400 AMeV, the isotope distributions with different wave packet width are studied for reactions 36Ar, 40Ar on Al. The results show that the projectile fragmentation cross sections are affected by the choice of the wave packet width, and are related to the system of nuclear reaction. The calculation results of σ2_r =2 fm2are in agreement with the experimental results, but the results of σ_r = (0.88+0.09A1/3) fm have a strong relation with reaction system and the projectile fragmentation cross sections are affected obviously. The influence of wave packet width for 40Ar projectile fragmentation cross sections is smaller than that for 36Ar.Moreover isotope distributions with system-size-dependent wave packet width are larger than with σ2_r =2 fm2.     

A Theoretical Study of a Single-Walled ZnO Nanotube as a Sensor for H_2 O Molecules

We have studied the property of single-walled ZnO nanotubes with adsorbed water molecules, and theoretically designed a new sensor for detecting water molecules using single-walled ZnO nanotubes using a combination of density functional theory and the non-equilibrium Green's function method. Details of the geometric structures and adsorption energies of the H 2 O molecules on the ZnO nanotube surface have been investigated. Our computational results demonstrate that the formation of hydrogen bonding between the H 2 O molecules and the ZnO nanotube, and adsorption energies of the H 2 O molecules on the ZnO nanotube are larger than the adsorption energies of other gas molecules present in the atmospheric environment. Moreover, the current-voltage curves of the ZnO nanotube with and without H 2 O molecules adsorbed on its surface are calculated, the results of which showed that the H 2 O molecules form stable adsorption configurations that could lead to the decrease in current. These results suggest that the single-walled ZnO nanotubes are able to detect and monitor the presence of H 2 O molecules by applying bias voltages.     

Simulation of chemical adsorption of hydrogen by carbon nanotubes

The hydrogen chemical adsorption on a single-walled carbon nanotube (6, 6) has been studied by quantum-chemical computer simulation. Different variants of hydrogen coverage of the nanotube have been considered, and the dependences of the adsorption energy and the nanotube strain energy on the coverage density have been found. In addition, the adsorption has been considered on both the outer and inner surfaces of the nanotube wall. It has been established that some adsorption conformations are unstable, which leads to fracture of the nanotubes.     

Adsorption of the insensitive explosive TATB on single-walled carbon nanotubes

The non-covalent adsorption of the insensitive explosive TATB (1,3,5-triamino-2,4,6-trinitrobenzene) on the sidewalls of single-walled carbon nanotubes (CNTs) has been calculated using an ONIOM approach. It was found that TATB deformed remarkably when attached non-covalently on the surface of CNTs, especially on the inner wall of the nanotubes. The diameter of the nanotube determined the degree of distortion of the inner-adsorbed TATB, but had little effect on the deformation of the outer-attached TATB. The non-covalent combination of TATB with the nanotube is an exothermic process due to the negative adsorption energy. TATB adsorption on the inner wall of nanotubes was energetically more favorable than that on the outer wall of the nanotubes. In both cases, the adsorption became more stable with increasing diameter of the nanotube. Our theoretical results can be used as a guideline for the design of energetic nanocomposites based on CNTs and aromatic nitro-explosives.     

On the formation of Ar-Kr two-dimensional mixtures

Successive adsorption of submonolayer amounts of Kr and Ar onto a Pt(111) surface leads to the formation of separate 2D islands of almost pure Kr and Ar content. Upon annealing, the phase separated Kr and Ar start to mix resulting eventually in a complete stochastic mixture of the two components at about T_mix = 30–36 K, depending on the Ar:Kr mixing ratio. This continuous mixing transition proceeds primarily via the dissolution of Kr atoms into the Ar 2D islands and not vice versa, as might be expected for kinetic reasons. Instead, the intermixing behaviour can be explained by the fact that the binding between an Ar and a Kr atom is stronger than between two Ar atoms but weaker than between two Kr atoms. As a consequence the incorporation of a Kr atom from the edge of an Ar island into its center is energetically favored while the dissolution of Ar into Kr is hindered.     

Enhancement of saccharin removal from aqueous solution by activated carbon adsorption with ultrasonic treatment

This study investigates the use of ultrasonication as a pretreatment process and its effect on the adsorption characteristics of saccharin onto activated carbon (AC). Ultrasonic decomposition of saccharin was performed at a frequency of 500 kHz under argon and O2/N2 (20/80 vol%) atmospheres. Adsorption was carried out using a commercial activated carbon. The behavior of total organic carbon (TOC) during ultrasonication was investigated. Saccharin removal after 180 min of ultrasonication under Ar and O2/N2 atmospheres are 38% and 26%, respectively, while the amount of saccharin removed by activated carbon adsorption without US pretreatment is 40% after 16 h. After 16 h of AC adsorption with 180 min of ultrasonic pretreatment under Ar and O2/N2 atmospheres, both removal ratios increased to 75%. These results indicated that the pretreatment of sonication under O2/N2 leads to the increase in the amount of saccharin adsorbed on AC. On the other hand, the TOC removal by decomposition by ultrasound is not more than 5% in both Ar and O2/N2 atmospheres after 180 min ultrasonication. However, the TOC removal increased to 54% and 69% after 16 h of adsorption of saccharin pretreated by ultrasonication for 180 min under Ar and O2/N2 atmospheres, respectively. About 13% and 16% TOC removal in Ar and in O2/N2, respectively, were achieved due to adsorption of the by-products. It is considered that the improvement in TOC removal is also brought about by the formation of the by-products that were adsorbed onto AC.     

A comparison between powders and thin films of single-walled carbon nanotubes for the adsorption behaviors of phenylalanine and glycine by XANES study

We have compared the adsorption behaviors between single-walled carbon nanotube (SWCNT) powders and thin films with amino acids such as phenylalanine and glycine by using the X-ray absorption near edge structure (XANES) spectroscopy. On SWCNT powders very weak adsorption occurs as confirmed also by studies at high solution concentrations. The comparison of the adsorption behaviors with previous reports for thin films of SWCNTs shows that, due to their compact structure, thin films favor the adsorption of amino acids and represent themselves good candidate for a reliable evaluation of the interaction among amino acids and SWCNTs.