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Vanadium oxide cluster anions (V(x)O(y)(-), x = 2-3; y = 3-7) are produced by laser ablation and reacted with water in a fast flow reactor. A time-of-flight mass spectrometer is used to detect the cluster distribution before and after the reactions. Reaction channels of molecular hydrogen elimination (for V(2,3)O(3)(-)), water association (for V(2)O(5)(-)(More)
Structures of stoichiometric (La(2)O(3))(n) (n = 1-6) clusters have been systematically studied by theoretical calculations. Global minimum structures for these clusters are determined by genetic algorithm based global optimizations at density functional level. The ground state structure for La(6)O(9) was found to be highly symmetric with point group O(h)(More)
Titanium and zirconium oxide cluster anions with dimensions up to nanosize are prepared by laser ablation and reacted with carbon monoxide in a fast low reactor. The cluster reactions are characterized by time-of-flight mass spectrometry and density functional theory calculations. The oxygen atom transfers from (TiO(2))(n)O(-) (n = 3-25) to CO and(More)
Zirconium oxide cluster cations and anions are produced by laser ablation and reacted with CO in a fast flow reactor. The CO adsorption products Zr(x)O(y)CO(+) are observed for most of the generated cationic clusters (Zr(x)O(y)(+) = Zr(2)O(5,6)(+), Zr(3)O(7,8)(+), Zr(4)O(9,10)(+)...) while only specific anionic systems (Zr(x)O(y)(-) = Zr(3)O(7)(-),(More)
Lanthanum oxide cluster anions are prepared by laser ablation and reacted with n-C(4)H(10) in a fast flow reactor. A time-of-flight mass spectrometer is used to detect the cluster distribution before and after the reactions. (La(2)O(3))(m=1-3)OH(-) and La(3)O(7)H(-) are observed as products, which suggests the occurrence of hydrogen atom abstraction(More)
Saturated hydrocarbons, or alkanes, are major constituents of natural gas and oil. Directly transforming alkanes into more complex organic compounds is a value-adding process, but the task is very difficult to achieve, especially at low temperature. Alkanes can react at high temperature, but these reactions (with oxygen, for example) are difficult to(More)
The intermolecular interactions between two meso-tetraphenylporphyrin diacid H(4)TPPCl(2) monomers are investigated by density functional theory with the PBE1PBE functional and 6-31G* basis set. Structures of five stable isomers of (H(4)TPPCl(2))(2) are determined. It is found that the interaction (IMHB-1) of Cl with ortho H atoms in two phenyl groups of(More)
The adsorption behaviour of a single O atom on Aun(q) clusters (n = 1-8, q = 0, ±1) was systematically investigated by DFT calculations. Both hybrid and pure GGA functionals (B3LYP and PBE) were used to provide reliable conclusions. The most stable structures of AunO(q) clusters were obtained by using global optimizations with a genetic algorithm. Cationic(More)
Density functional theory (DFT) calculations are used to investigate the reaction mechanism of V(3)O(8)+C(2)H(4). The reaction of V(3)O(8) with C(2)H(4) produces V(3)O(7)CH(2)+HCHO or V(3)O(7)+CH(2)OCH(2) overall barrierlessly at room temperature, whereas formation of hydrogen-transfer products V(3)O(7)+CH(3)CHO is subject to a tiny overall free energy(More)
Both cage and noncage structures of (Fe(2)O(3))(n) (n = 2-6 and 10) clusters are studied using density functional theory. All the cage structures are stable without imaginary vibrational frequency but the global minima are the noncage clusters for most cases. Our results show that oxidation of Fe(4)O(n) (n<6) clusters by O(2) at room temperature is(More)