Su, Xiaoge
(2014)
Characterization of (H2O)n- clusters using model potential approaches.
Master's Thesis, University of Pittsburgh.
(Unpublished)
Abstract
(H2O)n- clusters have attracted considerable interest since their discovery. Experimentally, three kinds of isomers of (H2O)n- have been identified, but the relationship between the cluster size and the distribution of the excess electron is unknown. The pathways for conversion of the surface- to cavity-bound electron are also controversial. In this thesis, molecular dynamics simulations are applied using a (H2O)n- model introduced by the Jordan group.
It is found that for (H2O)6−, the tweezers structure rapidly evolves to the more stable AA structure, however for book structure the energy barrier is much higher and formation of the AA isomer is not observed on the picosecond time scale.
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Details
| Item Type: |
University of Pittsburgh ETD
|
| Status: |
Unpublished |
| Creators/Authors: |
|
| ETD Committee: |
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| Date: |
28 January 2014 |
| Date Type: |
Publication |
| Defense Date: |
2 November 2013 |
| Approval Date: |
28 January 2014 |
| Submission Date: |
20 November 2013 |
| Access Restriction: |
No restriction; Release the ETD for access worldwide immediately. |
| Number of Pages: |
49 |
| Institution: |
University of Pittsburgh |
| Schools and Programs: |
Dietrich School of Arts and Sciences > Chemistry |
| Degree: |
MS - Master of Science |
| Thesis Type: |
Master's Thesis |
| Refereed: |
Yes |
| Uncontrolled Keywords: |
water clusters, molecular dynamics, model potential |
| Date Deposited: |
28 Jan 2014 15:23 |
| Last Modified: |
22 Apr 2024 18:51 |
| URI: |
http://d-scholarship.pitt.edu/id/eprint/20109 |
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