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国家自然科学基金(20773014B030202)

作品数:2 被引量:0H指数:0
相关作者:白王军徐文国卢士香更多>>
相关机构:北京理工大学更多>>
发文基金:国家自然科学基金更多>>
相关领域:理学更多>>

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Fabrication of Stable Superhydrophobic Cupric Hydroxide Surface with Hierarchical Structure on Copper Substrate
2009年
Cupric hydroxide films with a new hierarchical architecture consisting of beautiful nanotubes and nanoflowers were directly fabricated on copper substrate via a solution-immersion process at a constant temperature of 23 ℃. Stable superhydrophobic Cu(OH)2 surface was obtained after Cu(OH)2 films were modified with hydrolyzed 1H, 1H, 2H, 2H-perfluorooctyltrichlorosilane (CsH4CI3F13Si, FOTMS). The surface morphology and composition of the film were studied using scanning electron microscopy (SEM), X-ray diffraction (XRD), and X-ray photoelectron spectroscopy (XPS), respectively. Result shows that the surface of Cu(OH)2 films directly grown on copper substrate was hydrophilic, whereas the modified Cu(OH)2 films exhibited the superhydrophobicity with a water contact angle (CA) of about 160.8°, as well as a small sliding angle (SA) of about 1°. The special hierarchical structure, along with the slow surface energy leads to the high superhydrophobicity of the surface.
刘红芹徐文国卢士香
SeH_n/SeH_n^-(n=1~5)的结构、热化学及电子亲合能研究
2008年
选用7种不同的密度泛函理论(DFT)方法:B3LYP,BLYP,BHLYP,BP86,B3P86,BPW91,B3PW91,采用全电子的双ζ加极化加弥散函数基组(DZP++),对SeHn/SeHn-(n=1~5)的分子结构、电子亲合能和第一离解能进行了研究.结果表明,SeH/SeH-,SeH2/SeH2-,SeH3/SeH3-,SeH4/SeH4-和SeH5/SeH5-的基态结构分别为C∝v/C∝v,C2v(1A1)/Cs(2A′),Cs(2A1)/C2v(1A1),C2v(1A1)/C4v(2A1),C4v(2A1)/C4v(1A1),其中,B3P86和B3PW91在预测分子结构方面比较好;在电子亲合能方面,BLYP方法预测是最可靠的;BP86方法预测的谐振频率与实验值接近;BHLYP能很好的预测第一离解能.
徐文国白王军卢士香
关键词:电子亲合能密度泛函理论
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