Density functional study of NO binding on small AgnPdm (n+m⩽5) clusters

Zhao, Shuang; Ren, Yunlai; Ren, YunLi; Wang, Jianji; Yin, Weiping

doi:10.1016/j.comptc.2011.01.009

Cited by 16 publications

(19 citation statements)

References 30 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The obtained results indicate high tendency of the M n−2 Pd 2 clusters toward 3D configurations. Considering various 2D and 3D structures for the M 2 Pd 2 , it was found that the 3D structures have lower energies, in agreement with the previous works [18,36]. Based on these results, the theoretical search for the stable isomers of the M n−2 Pd 2 clusters were limited to all 3D isomers of the pure Ag and Cu clusters.…”

Section: Stable Isomerssupporting

confidence: 76%

Density-functional study of the pure and palladium doped small copper and silver clusters

Kahnouji

Najafvandzadeh

Hashemifar

et al. 2015

Chemical Physics Letters

View full text Add to dashboard Cite

a b s t r a c tThe size-dependent properties of small pure copper and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential density functional computations. The stable isomers of these clusters are identified and their magic numbers are determined via the analysis of the second difference of their minimized energy. We discuss that the doped Pd generally prefers the high coordination sites of the pure cluster. It is argued that Pd doping influences the structural cross over of these clusters. The GW correction is applied for more accurate determination of the electronic structure of the systems.

show abstract

Section: Stable Isomerssupporting

confidence: 76%

Density-functional study of the pure and palladium doped small copper and silver clusters

Kahnouji

Najafvandzadeh

Hashemifar

et al. 2015

Chemical Physics Letters

View full text Add to dashboard Cite

show abstract

“…With the exception of Au 2 Cu 3 N 2 , all the complexes prefer planar structures. Similar situation can also be seen in previous theoretical works of CO, NO x , and H atoms adsorption on small binary gold-alloy clusters and no well supported explanation is given [14,28,38,39]. One important consensus is that the reason for the planar structures may be attributed to the strong scalar relativistic effects of Au atoms [40][41][42].…”

Section: Structures and Stabilitiessupporting

confidence: 58%

“…The 6-311++G(d,p) basis set was used on N atoms. The accuracy of this methodology for bimetallic Au/Cu and Au/Ag clusters has been tested in our previous work [14,34]. All calculations were performed with (99,590) pruned grid (ultrafine grid as defined in Gaussian 09).…”

Section: Computational Detailsmentioning

confidence: 99%

See 1 more Smart Citation

Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters

et al. 2014

Self Cite

View full text Add to dashboard Cite

Density functional theory calculations were performed to investigate the adsorption behaviors of nitrogen molecule on small bimetallic AunCum and AunAgm clusters, with n + m ≤ 5. In all cases the N2 forms a linear or quasi-linear M-N-N structure (M = Au, Cu or Ag). The adsorption energies of N2 on pure metal clusters follow the order CunN2 > AunN2 > AgnN2, which is due to the weaker orbital interaction between silver and N2. N2 prefers to bind to a copper atom in AunCumN2 complexes and prefers to bind to a silver atom in AunAgmN2 complexes. The combination of Cu atoms into Aun clusters makes the cluster more reactive toward N2 while the combination of Ag atoms into Aun clusters makes the cluster less reactive toward N2. The electrostatic interaction is strengthened while the back-donation from metal to N2 is reduced in bimetallic cluster nitrides, as compared to the mono cluster nitrides. The N-N stretching frequencies are all red-shifted upon adsorption and the M-N stretching frequencies are highly correlated to the atoms to which the N is attached.

show abstract

“…(Mérand et al 2005). υ And = 1.097 ± 0.009 (Zhao et al 2011), UD model. 37 And = 0.676 ± 0.034, Kervella & Fouqué (2008).…”

Section: Introductionmentioning

confidence: 99%

Chara/Mirc Observations of Two M Supergiants in Perseus Ob1: Temperature, Bayesian Modeling, and Compressed Sensing Imaging

Baron

Monnier

Kiss

et al. 2014

ApJ

View full text Add to dashboard Cite

Two red supergiants of the Per OB1 association, RS Per and T Per, have been observed in H band using the MIRC instrument at the CHARA array. The data show clear evidence of departure from circular symmetry. We present here new techniques specially developed to analyze such cases, based on state-of-the-art statistical frameworks.The stellar surfaces are first modeled as limb-darkened discs based on SATLAS models that fit both MIRC interferometric data and publicly available spectrophotometric data. Bayesian model selection is then used to determine the most probable number of spots. The effective surface temperatures are also determined and give further support to the recently derived hotter temperature scales of red supergiants. The stellar surfaces are reconstructed by our model-independent imaging code SQUEEZE, making use of its novel regularizer based on Compressed Sensing theory. We find excellent agreement between the model-selection results and the reconstructions. Our results provide evidence for the presence of near-infrared spots representing about 3-5% of the stellar flux.

show abstract

Density functional study of NO binding on small AgnPdm (n+m⩽5) clusters

Cited by 16 publications

References 30 publications

Density-functional study of the pure and palladium doped small copper and silver clusters

Density-functional study of the pure and palladium doped small copper and silver clusters

Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters

Chara/Mirc Observations of Two M Supergiants in Perseus Ob1: Temperature, Bayesian Modeling, and Compressed Sensing Imaging

Contact Info

Product

Resources

About