On the size-dependent behavior of nanocrystal-ligand bonds

被引:13
|
作者
Schrier, J [1 ]
Wang, LW [1 ]
机构
[1] Univ Calif Berkeley, Lawrence Berkeley Lab, Computat Res Div, Berkeley, CA 94720 USA
来源
JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 24期
关键词
D O I
10.1021/jp061117y
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Recent experiments have indicated that 3-mercapto-1-propanol ligands display a size-dependent binding energy of attachment to the surface of II-VI semiconductor nanocrystals. Using semiempirical calculations, we exhaustively calculate the energy of this bond at each surface site, for CdSe and CdSe/CdS core/shell nanocrystals ranging from 1.8 to 4.1 nm in diameter. Our results suggest that the experimentally observed changes in binding energy are due to the distribution of surface facets on the nanocrystals, and not related to the band gap, as proposed in the experimental paper.
引用
收藏
页码:11982 / 11985
页数:4
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