Structure and magnetism of neutral and anionic palladium clusters.
نویسندگان
چکیده
The properties of neutral and anionic Pd(N) clusters were investigated with spin-density-functional calculations. The ground-state structures are three dimensional for N>3 and they are magnetic with a spin triplet for 2 < or = N < or = 7 and a spin nonet for N = 13 neutral clusters. Structural and spin isomers were determined and an anomalous increase of the magnetic moment with temperature is predicted for a Pd7 ensemble. Vertical electron detachment and ionization energies were calculated and the former agrees well with measured values for Pd(-)(N).
منابع مشابه
Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters
We performed an unbiased structure search for low-lying energetic minima of neutral and charged palladium Pdn(Q) (n = 2-20, Q = 0, + 1 and -1) clusters using CALYPSO method in combination with density functional theory (DFT) calculations. The main candidates for the lowest energy neutral, cationic and anionic clusters are identified, and several new candidate structures for the cationic and ani...
متن کاملAnionic Pd(0) and Pd(II) intermediates in palladium-catalyzed Heck and cross-coupling reactions.
The anions of PdCl(2)L(2) and Pd(OAc)(2), precursors of palladium(0) used in cross-coupling and Heck reactions, play a crucial role in these reactions. Tricoordinated anionic complexes Pd(0)L(2)Cl(-) and Pd(0)L(2)(OAc)(-) are the effective catalysts instead of the usually postulated Pd(0)L(2) complex. The anion ligated to the palladium(0) affects the kinetics of the oxidative addition to ArI as...
متن کاملSynthesis and crystal structure compound Adeninium Bis(pyridine-2,6-dicarboxylate) Chromate(III) pyridine-2,6-dicarboxylic acid tetra hydrate
A new supramolecular compound of adeninium bis(pyridine-2,6-dicarboxylate) Chromate(III) pyridine-2,6-dicarboxylic acid tetrahydrate (AdH+)[Cr(pydc)2](H2pydc).4H2O (1) (where Ad and H2pydc are adenine and pyridine-2,6-dicarboxylic acid, respectively) was synthesized via proton transfer method and its structure was determined using single crystal X-ray diffraction technique. This compound crysta...
متن کاملThe adsorption of CO on group 10 (Ni, Pd, Pt) transition-metal clusters.
The adsorption of a single CO molecule on clusters of the Group 10 transition metals is characterized by infrared multiple photon dissociation (IR-MPD) spectroscopy. The cationic, neutral, and anionic carbonyl complexes contain between 3 and up to 25 metal atoms. The C-O stretching frequency nu(CO) shows that while both nickel and platinum clusters adsorb CO only in atop positions, palladium cl...
متن کاملAn Investigation of the Effect of Aromatic, Anionic and Nonionic Inhibitors on the Onset of Asphaltene Precipitation
The organic deposition particularly asphaltenes has many detrimental effects on the oil industries, such as plugging in pipelines, wellbore and facilities and subsequently, considerable reduction in well productivity.Asphaltenes are the most polar fractions, which they have been dispersed as colloidal clusters in crude oil. The accumulation of these clusters lead to the flocculation of colloids...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
- Physical review letters
دوره 86 12 شماره
صفحات -
تاریخ انتشار 2001