Show simple item record

dc.contributor.authorLu, X
dc.contributor.author吕鑫
dc.contributor.authorXu, X
dc.contributor.author徐昕
dc.contributor.authorWu, JM
dc.contributor.authorWang, NQ
dc.contributor.authorZhang, Q
dc.date.accessioned2012-05-22T00:54:27Z
dc.date.available2012-05-22T00:54:27Z
dc.date.issued2002-01-08
dc.identifier.citationNEW JOURNAL OF CHEMISTRY,2002,26(1):160-164zh_CN
dc.identifier.issn1144-0546
dc.identifier.urihttp://dx.doi.org/doi:10.1039/B105774J
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/12480
dc.description.abstractThe chemisorption of acetonitrile (CH3CN), pyridine (C5H5N) and pyrazine (C4H4N2) on the Si(100)-2 x 1 surface has been investigated by means of first-principles density functional cluster model calculations. For acetonitrile, an N-end-on adsorption state and a side-on adsorption state were found, together with a transition state that connects the two adsorption states. The predicted energetics suggests that the side-on adsorption state can be readily formed at rather low temperature via the end-on precursor state. For both pyridine and pyrazine, an N-end-on adsorption state and two side-on adsorption states were revealed. In the pyridine/Si(100) chemisorption system, the primary adspecies would be the N-end-on adsorbed pyridine as the N-end-on adsorption is the most favorable and barrierless. For the pyrazine case, the N-end-on adsorbed pyrazine would be the primary adspecies at low temperature, while at elevated temperatures the primary adspecies would be the side-on adsorbed pyrazine, which is di-sigma bonded onto the surface dimer through the 2 and 5 carbon atoms. In particular, the finding that the N-end-on adsorption of pyridine on the Si(100)-2 x 1 surface is substantial enlightens us as to the possibility of constructing a pyridine-based, conductive (or semiconductive) polymer film on the Si surface.zh_CN
dc.language.isoenzh_CN
dc.publisherROYAL SOC CHEMISTRYzh_CN
dc.titleChemisorption of acetonitrile, pyridine and pyrazine on the Si(100)-2x1 surface: theoretical predictionszh_CN
dc.typeArticlezh_CN


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record