Electronic Structures and Properties of Pd n −C 60 −Pd n Nanocontacts: A Theoretical Investigation
Electronic Structures and Properties of Pd n −C 60 −Pd n Nanocontacts: A Theoretical Investigation
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Pd n −C 60 −Pd n 纳米接触的电子结构和性质：理论研究
DOI：
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发表时间：
2009
期刊：
影响因子：
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通讯作者：
J. Leszczynski
中科院分区：
文献类型：
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作者：
M. Shukla;M. Dubey;E. Zakar;J. Leszczynski
在B3 LYP/6- 31 G（d）BHLANL 2DZ水平上对Pdn-C60-Pdn体系中纳米接触的结构和性质进行了理论研究.预测的钯团簇和C60之间的相互作用能进行了校正的基组叠加误差。结果表明，钯簇与C60的相互作用比金簇强。此外，一般在C60-Pd络合物的情况下，电子电荷从金属簇转移到C60，这与C60-Au络合物中的电荷转移方向相反。发现Pdn-C60-Pdn体系的HOMO-LUMO能隙比C60和相应的Aunn-C60-Aun配合物低。从分子轨道和费米能级的角度讨论了Pdn-C60-Pdn系统的电荷输运性质。分子静电势（MEP）映射进行定性可视化的肖特基势垒在C60-Pd界面。Pdn−C之间的相似性和差异性
Theoretical study at the B3LYP/6-31G(d)∪LANL2DZ level was carried out to explore the structures and properties of nanocontacts in Pdn−C60−Pdn systems. Predicted interaction energies between the palladium clusters and the C60 were corrected for the basis set superposition error. It is revealed that palladium clusters interact more strongly with C60 than the analogous gold clusters. Further, generally in the case of C60−Pd complexes, electronic charges are transferred from metal clusters to C60 which is contrary to the direction of a charge transfer in C60−Au complexes. HOMO−LUMO energy gaps in Pdn−C60−Pdn system are found to be lower than C60 as well as the corresponding Aun−C60−Aun complexes. Charge transport properties in the Pdn−C60−Pdn system are discussed in terms of molecular orbitals and the Fermi energy level. Molecular electrostatic potential (MEP) mappings were performed for the qualitative visualization of the Schottky barrier at the C60−Pd interface. Similarity and differences between the Pdn−C...