Structure and electronic properties of Pdrt clusters and their interactions with single Satom studied by density-functional theory
The geometries, stabilities and electronic properties of Pdn and Pdn-1S (n=2-10) clusters have been systematically investigated by making use of density-functional theory (DFT) and all-electron spin-polarized generalized gradient approximation (GGA). The optimized geometries of the Pdn and Pdn-1S clusters have been considered, and the growth patterns of the Pdn-1S clusters have been discussed with respect to S-capped or S-substituted Pdn clusters. On the basis of the optimized geometries, various energetic properties including the average binding energies, the gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), the fragmentation energies, and the second-order difference of energies (△2E) have been calculated for the most stable isomers of Pdn and Pdn-1S clusters. The investigation on the atomic average binding energies, fragmentation energies, and second-order difference of energies shows that the Pdn-1S (n=4, 6, 8) clusters have high stability. Moreover, narrowing of the HOMO-LUMO gaps is usually found for the Pdn-1S clusters (except for the two with n=3 and 9) as compared with the Pdn clusters, indicating that S atom doping leads to increase in the chemical activity of the Pdn clusters, which could be attributed to the transfer of charge from Pd atoms to S atom as evidenced by Mulliken charge population analysis.
Pdn clusters Pdn-1S clusters structure electronic properties density-functional theory binding energies fragment energies HOMO-LOMO gap
Guoli Qiu Mei Wang Guili Wang Xianfeng Diao Dongqiu Zhao Zuliang Du Yuncai Li
Key Laboratory of Ministry of Education for Special Functional Materials, Henan University,Kaifeng 4 Corresponding author, email address Key Laboratory of Ministry of Education for Special Functional M
国际会议
广州
英文
858-873
2008-11-01（万方平台首次上网日期，不代表论文的发表时间）