Papers by Author: Xiu Rong Zhang

Abstract: The possible geometrical and electronic structures of C₂₀ dimer are optimized by using the density functional theory at B3LYP/LANL2DZ level, stable structure of C₂₀ dimer are obtained. The stability of the ground state structure have been studied. The results showed that: there was a slight expansion in carbon cage of C20 dimer ; its chemical stability and thermal stability have been improved.

Abstract: Geometric structure of Os_n (n=2-10) clusters are optimized by using Density functional theory (DFT) in DMOL3 package. For the ground-state structure, relative stability are analyzed. The results show that: the ground-state structures of the cluster are plane structure when n=2-4, but the ground-state structures are stereostructure when n≥5. There exhibits the odd-even oscillation effect in stability and Os₈ cluster has the highest stability.

Abstract: Geometric structure of W_mB_n(m+n7) clusters are optimized by using the density functional theory at the B3LYP/LANL2DZ level. For the ground state configurations, polarizability and dipole moment are analyzed. The calculated results show that: Δα varies with W atom which present turbulence change; W₂B₃ cluster is nonpolar, WB₅ cluster has the strongest polarity, W₅B₂ cluster has the weakest polarity, symmetry of clusters influence polarizabilities and dipole moment.

Abstract: The geometric structures of Pt_NN^0,± clusters are optimized by the B3LYP/LANL2DZ method of density function theory, the ground state structures are obtained, and the electronic structure are studied. The results show: the N atoms gain the charge when the clusters are formed, but some Pt atoms gain the charge and other Pt atoms lose the charge. N atom and Pt atom have internal heterozygous, and the spd hybridized between Pt atoms and N atoms are increasing with cluster s’ sizes.

Abstract: The first systematic study of the (IrnN)0,± (n=1~6) clusters was herein presented by using the B3LYP method of density functional theory (DFT) with the LANL2DZ for Ir atoms and the 6-311+G (3df) for N atoms. The result showed that the ground state configurations of the (IrnN)0, ± (n=4~6) clusters were all three-dimensional. There were much more absorption peaks in the Raman spectrums of Ir3N, (Ir4N)0,+ and (Ir6N)0,± clusters than other clusters. There was no absorption peak only just in the IR and Raman spectrums of the (Ir4N)- cluster in the small frequencies. The outcome is very useful to validate the predicted trend of structural transitions experimentally.