Quantum estimation of impurity effect for KDP crystal growth
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 a...
| Main Authors: | , , , , , , |
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| Format: | Journal Article |
| Published: |
Elsevier
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/14223 |
| _version_ | 1848748565435777024 |
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| author | Asakuma, Y. Jee, L. Nishimura, M. Ang, Ming Tade, Moses Maeda, K. Fukui, K. |
| author_facet | Asakuma, Y. Jee, L. Nishimura, M. Ang, Ming Tade, Moses Maeda, K. Fukui, K. |
| author_sort | Asakuma, Y. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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 (1 0 0) face and impurity can be predicted from these distributions. © 2007 Elsevier B.V. All rights reserved. |
| first_indexed | 2025-11-14T07:07:04Z |
| format | Journal Article |
| id | curtin-20.500.11937-14223 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:07:04Z |
| publishDate | 2008 |
| publisher | Elsevier |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-142232017-09-13T14:06:27Z Quantum estimation of impurity effect for KDP crystal growth Asakuma, Y. Jee, L. Nishimura, M. Ang, Ming Tade, Moses Maeda, K. Fukui, K. 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 (1 0 0) face and impurity can be predicted from these distributions. © 2007 Elsevier B.V. All rights reserved. 2008 Journal Article http://hdl.handle.net/20.500.11937/14223 10.1016/j.theochem.2007.11.017 Elsevier restricted |
| spellingShingle | Asakuma, Y. Jee, L. Nishimura, M. Ang, Ming Tade, Moses Maeda, K. Fukui, K. Quantum estimation of impurity effect for KDP crystal growth |
| title | Quantum estimation of impurity effect for KDP crystal growth |
| title_full | Quantum estimation of impurity effect for KDP crystal growth |
| title_fullStr | Quantum estimation of impurity effect for KDP crystal growth |
| title_full_unstemmed | Quantum estimation of impurity effect for KDP crystal growth |
| title_short | Quantum estimation of impurity effect for KDP crystal growth |
| title_sort | quantum estimation of impurity effect for kdp crystal growth |
| url | http://hdl.handle.net/20.500.11937/14223 |