Quantum estimation of impurity effect for KDP crystal growth

被引：10

作者：

Asakuma, Yusuke ^{[1
]}

Jee, Lyndon ^{[2
]}

Nishimura, Motosuke ^{[1
]}

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, Bentley, WA 6102, Australia

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2008年 / 851卷 / 1-3期

关键词：

KDP crystal; electrostatic potential; impurity effect;

D O I：

10.1016/j.theochem.2007.11.017

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：

Many researchers have studied the impurity effect, which usually prevents step propagation of crystal surface. However, this effect has never been analyzed quantum-theoretically. Four aspects of impurity effect by metal ion for KDP crystal were investigated in this study by using Gaussian software and their tendencies were quantitatively considered through calculation results of quantum chemistry such as atomic charge and electrostatic potential of impurity. In particular, electrostatic distribution of impurity molecule is an important factor for impurity effect because the attractive force between (100) face and impurity can be predicted from these distributions. (C) 2007 Elsevier B.V. All rights reserved.

引用

页码：225 / 231

页数：7

共 21 条

[1]

[Anonymous], 1964, STABILITY CONSTANTS

[2] Colouring mechanism of dyed KDP crystal by quantum chemistry [J].

Asakuma, Yusuke ;

Nishimura, Motosuke ;

Li, Qin ;

Ang, H. Ming ;

Tade, Moses ;

Maeda, Kouii ;

Fukui, Keisuke .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2007, 810 (1-3) :7-13

[3] Spectroscopy and photochemistry of Al+(C2H4)(O2) clusters [J].

Chen, J ;

Wong, TH ;

Kleiber, PD .

CHEMICAL PHYSICS LETTERS, 1999, 307 (1-2) :21-26

[4] THE MECHANISM OF TAPERING ON KDP-TYPE CRYSTALS [J].

DAM, B ;

BENNEMA, P ;

VANENCKEVORT, WJP .

JOURNAL OF CRYSTAL GROWTH, 1986, 74 (01) :118-128

[5] GROWTH OF [101] FACES OF AMMONIUM DIHYDROGEN PHOSPHATE CRYSTALS IN PRESENCE OF IONIC SPECIES [J].

DAVEY, RJ ;

MULLIN, JW .

JOURNAL OF CRYSTAL GROWTH, 1974, 23 (02) :89-94

[6] Surface atomic structure of KDP crystals in aqueous solution: An explanation of the growth shape [J].

de Vries, SA ;

Goedtkindt, P ;

Bennett, SL ;

Huisman, WJ ;

Zwanenburg, MJ ;

Smilgies, DM ;

De Yoreo, JJ ;

van Enckevort, WJP ;

Bennema, P ;

Vlieg, E .

PHYSICAL REVIEW LETTERS, 1998, 80 (10) :2229-2232

[7] Unsteady-state impurity effect of chromium (III) on the growth rate of potassium sulfate crystal in aqueous solution [J].

Guzman, LA ;

Maeda, K ;

Hirota, S ;

Yokota, M ;

Kubota, N .

JOURNAL OF CRYSTAL GROWTH, 1997, 181 (03) :272-280

[8] Adsorption of growth suppressor chromium (III) on potassium sulfate crystals in aqueous solution [J].

Guzman, LA ;

Maeda, K ;

Hirota, S ;

Kubota, N .

JOURNAL OF CRYSTAL GROWTH, 1998, 186 (03) :438-445

[9] Coloring and habit modification of dyed KDP crystals as functions of supersaturation and dye concentration [J].

Hirota, S ;

Miki, H ;

Fukui, K ;

Maeda, K .

JOURNAL OF CRYSTAL GROWTH, 2002, 235 (1-4) :541-546

[10] pH-dependent liquid order at the solid-solution interface of KH2PO4 crystals -: art. no. 245404 [J].

Kaminski, D ;

Radenovic, N ;

Deij, MA ;

van Enckevort, WJP ;

Vlieg, E .

PHYSICAL REVIEW B, 2005, 72 (24)

← 1 2 3 →