A study of growth mechanism of KDP and ADP crystals by means of quantum chemistry

被引：39

作者：

Asakuma, Yusuke ^{[1
]}

Li, Qin ^{[2
]}

Ang, H. Ming ^{[2
]}

Tade, Moses ^{[2
]}

Maeda, Kouji ^{[1
]}

Fukui, Keisuke ^{[1
]}

机构：

[1] Univ Hyogo, Dept Mech & Syst Engn, Himeji, Hyogo 6712280, Japan

[2] Curtin Univ Technol, Dept Chem Engn, Perth, WA 6845, Australia

来源：

APPLIED SURFACE SCIENCE | 2008年 / 254卷 / 15期

关键词：

adsorption; impurity effect; step-pinning; quantum chemistry;

D O I：

10.1016/j.apsusc.2008.01.058

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：

Impurity adsorption, crystal growth by adsorption of growth unit and step-pinning mechanism of metal ion adsorption were investigated for potassium dihydrogen phosphate (KDP; KH(2)PO(4)) and ammonium dihydrogen phosphate (ADP; NH(4)H(2)PO(4)) by quantum chemistry. In this study, the ideal crystal morphologies, the growth unit and the crystal surface with and without metal ions were calculated and analyzed by using electrostatic property. It is found that the computational results based on electrostatic potential distribution can account for the observed behaviours on KDP and ADP crystal growth. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：4524 / 4530

页数：7

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