期刊
CARBON
卷 45, 期 6, 页码 1261-1266出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.carbon.2007.01.023
关键词
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We present a theoretical study on stable orientations of photoinduced C-60 dimers in a C-60 monolayer film, on the basis of first-principles calculations within the framework of the density functional theory. Using Tersoff and Hamann's tunnel current theory, current images of scanning tunneling microscopy (STM) for a C-60 dimer in several different orientations are reproduced from the spatial distribution of the wave functions of an isolated C-60 dimer. Comparing the resultant current images with experimentally obtained STM images, in consequence, two stable orientations Of C-60 dimers are determined: one is that a C-C double bond shared by two adjacent hexagons faces to vacuum, and the other is that a C-C single bond shared by a hexagon and an adjacent pentagon faces to vacuum. These orientations are supported by empirical total-energy calculations. (C) 2007 Elsevier Ltd. All rights reserved.
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