TY  - UNPB
ID  - pittir20109
UR  - http://d-scholarship-dev.library.pitt.edu/20109/
A1  - Su, Xiaoge
Y1  - 2014/01/28/
N2  - (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.

KW  - water clusters
KW  -  molecular dynamics
KW  -  model potential
TI  - Characterization of (H2O)n- clusters using model potential approaches
EP  - 49
AV  - public
ER  -