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Quantum and classical studies of cal...

George Mason University.

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Quantum and classical studies of calcium and zinc clusters and of pyrrole oligomers.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Quantum and classical studies of calcium and zinc clusters and of pyrrole oligomers./
Author:	Dai, Yafei.
Description:	145 p.
Notes:	Adviser: Estela Blaisten-Barojas.
Contained By:	Dissertation Abstracts International70-02B.
Subject:	Chemistry, Physical. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3346866
ISBN:	9781109021509

Quantum and classical studies of calcium and zinc clusters and of pyrrole oligomers.
Dai, Yafei.

Quantum and classical studies of calcium and zinc clusters and of pyrrole oligomers. - 145 p.

Adviser: Estela Blaisten-Barojas.

Thesis (Ph.D.)--George Mason University, 2009.

An all electron hybrid density functional approach (DFT) with very large basis sets was used for studying Ca2 through Ca19 and Zn3 through Zn11 neutral clusters and their cluster anions. Energetics, structure and vibrational analysis of all these neutral clusters and cluster anions are reported. The calculated electron affinities (EA) are in excellent agreement with experiment. Additionally, the electron detachment binding energies (BE) up to Ca-6 and Zn-6 were identified by analyzing the ground and excited states of the cluster anions and of their corresponding neutral clusters. The theoretical BE is in very good agreement with experiment for both calcium and zinc cluster anions.

ISBN: 9781109021509Subjects--Topical Terms:

560527
Chemistry, Physical.

Quantum and classical studies of calcium and zinc clusters and of pyrrole oligomers.
LDR:02987nam 2200313 a 45 001 862455
005 20100720
008 100720s2009 ||||||||||||||||| ||eng d
020 $a 9781109021509
035 $a (UMI)AAI3346866
035 $a AAI3346866
040 $a UMI $c UMI
100 1 $a Dai, Yafei. $3 1030271
245 1 0 $a Quantum and classical studies of calcium and zinc clusters and of pyrrole oligomers.
300 $a 145 p.
500 $a Adviser: Estela Blaisten-Barojas.
500 $a Source: Dissertation Abstracts International, Volume: 70-02, Section: B, page: 1053.
502 $a Thesis (Ph.D.)--George Mason University, 2009.
520 $a An all electron hybrid density functional approach (DFT) with very large basis sets was used for studying Ca2 through Ca19 and Zn3 through Zn11 neutral clusters and their cluster anions. Energetics, structure and vibrational analysis of all these neutral clusters and cluster anions are reported. The calculated electron affinities (EA) are in excellent agreement with experiment. Additionally, the electron detachment binding energies (BE) up to Ca-6 and Zn-6 were identified by analyzing the ground and excited states of the cluster anions and of their corresponding neutral clusters. The theoretical BE is in very good agreement with experiment for both calcium and zinc cluster anions.
520 $a Polypyrrole (PPy) is a conjugated polymer prototype of conducting polymers. The energetically preferred spatial conformation and charge distribution of n-Py oligomers (n = 1--24) in both the reduced and oxidized phases are obtained and analyzed in this work within the hybrid density functional theory. Binding energies, HOMO-LUMO gap energies, radius of gyration, end-to-end distance and vibrational frequencies are reported as a function of oligomer length. The band structure of infinite PPy gives a band gap energy in excellent agreement with experiment for reduced PPy. Evolution of the band gap and the charge-localized states as a function of PPy oxidation level is reported.
520 $a Based on the DFT results of n-Py oligomers, a classical potential model to treat dense systems of PPy is developed within a modified rigid-ion polarizable force field. This model potential is then used in the Adaptive Tempering Monte Carlo and the Metropolis Monte Carlo simulations of a 192 4-Py system and 64 12-Py system at different densities. The energy, end to end distance, radius of gyration and order parameter as a function of density are inspected. It is shown that these systems have the structural characteristics of liquids. However, the calculations show that as the density is increased, the system develops regions of stacked chains.
590 $a School code: 0883.
650 4 $a Chemistry, Physical. $3 560527
650 4 $a Engineering, Materials Science. $3 1017759
650 4 $a Physics, Molecular. $3 1018648
690 $a 0494
690 $a 0609
690 $a 0794
710 2 $a George Mason University. $3 1019450
773 0 $t Dissertation Abstracts International $g 70-02B.
790 $a 0883
790 1 0 $a Blaisten-Barojas, Estela, $e advisor
791 $a Ph.D.
792 $a 2009
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3346866