| 溴化银晶体(110)表面上银原子簇的理论研究 |
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| 引用本文： | 黄元河,冯文林,刘若庄.溴化银晶体(110)表面上银原子簇的理论研究[J].影像科学与光化学,1987,5(2):22-30. |
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| 作者姓名： | 黄元河 冯文林 刘若庄 |
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| 作者单位： | 北京师范大学化学系量子化学研究室, 北京 |
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| 摘 要： | 本文采用量子化学半经验分子轨道法(CNDO方案),选取了三个晶面层数不同的AgBr晶体模型,对在这些晶体模型(110)表面上的银原子簇Agn(n=1,2,3,4)的电子结构及性质以及潜影机理作了量子化学研究。计算结果表明,晶体对银原子簇的性质有很大的影响,Ag3和Ag4优先取竖立晶面的结构。并且从Ag3起,银原子簇的电荷分布成为上正下负的极性体。本文认为,这种极性是潜影的一个重要性质。Ag3的热稳定性最强,又是银原子簇产生极性的转折点,故Ag3是形成潜影的最小银原子簇。计算表明,银原子簇的增长是离子步骤先于电子步骤。
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| 关 键 词： | 溴化银晶体 银原子簇 量子化学 半经验分子轨道法 CNDO |
| 收稿时间： | 1986-04-08 |
THEORETICAL INVESTIGATION OF Agn CLUSTER SITUATED ON (110) SURFACE OF AgBr CRYSTAL |
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| HUANG YUAN-HE,FENG WEN-LIN,LIU RUO-ZHUANG.THEORETICAL INVESTIGATION OF Agn CLUSTER SITUATED ON (110) SURFACE OF AgBr CRYSTAL[J].Imaging Science and Photochemistry,1987,5(2):22-30. |
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| Authors: | HUANG YUAN-HE FENG WEN-LIN LIU RUO-ZHUANG |
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| Affiliation: | Quantum Chemistry Group, Department of Chemistry, Beijing Normal University, Beijing |
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| Abstract: | In this paper, small silver clusters on (110) surface of AgBr- cyrstal are considered as latent image. The Ag clusters mentioned above were studied by using semi-empirical SCF molecular orbital method CNDO/2. From the results of calculation, the conclusions can be drawn as follows.(1) The optimized geometries of Ag3 and Ag4 were found to be isosceles triangle and trapezoid with their planes perpendicular to the (110) plane of AgBr crystal.(2) Ag3 and Ag4 clusters are polar. The polarity seems to be responsible for the catalytic effect in the development and accumulation of Ag atoms. Hence it may be an important property of the latent image.(3) Energetically, Ag3 is the most stable one among the Agn clusters (n = 1-4). At the same time, Ag3 is also the cluster to become polar, therefore Ag3 may be the minimum size of the latent image.(4) The growth of the Ag cluster probably first occurs by an ionic event, followed by the trap of electron. |
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| Keywords: | silver bromide crystal silver cluster quantum chemistry semi-empirical molecular orbital method CNDO |
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