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Tuning chemical and optical properties of nanomaterials: From extended surfaces to finite nanoclusters

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Date Issued:
2018
Abstract/Description:
Modifying the electronic and optical properties of surfaces and nanostructures are in the forefront of surface science. This dissertation's focus is on this problem. The first part is on the adsorption of functionalized naphthalene molecules on Cu(111) surface. The results show that changing the functional group results in modification of charge redistribution at the interface of molecule and surface and the electronic structure of Cu changes. The second part discusses the new Moir(&)#233; structure of h-BN on Rh(111) induced by intrinsic carbon impurities of Rh single crystals. We found that these impurities intercalate between h-BN and Rh(111) with new local properties such as charge transfer from Rh and C atoms to h-BN such as appearance of new states in the BN. The third part is about the study of CO super lattice structure at 1/2ML when adsorbed on Pd(111). By considering all the possible overlayer structures and using several different functionals, we found that two structures can be made by CO adsorbents and all the other structures convert to one of these two. The fourth part is on the electronic and optical properties of ligated Ag44 nanoclusters. Using DFT and TDDFT calculations we show that when the pH level of a solvent is changed, the protecting ligands deprotonate and their interaction with each other as well as the metal core varies and the new peaks in absorption spectrum arise from electron rich deprotonated ligands. The final part is on the adsorption of planar molecules on MoS2. We found that the isomers of di-iodobenzene adsorb with same strength on MoS2 and it is the symmetry of frontier orbitals that identifies their different behavior. Also the adsorption and dissociation of benzenethiol on MoS2 was studied and the results show that benzenethiol dissociates only in the presence of defects and heals the structure.
Title: Tuning chemical and optical properties of nanomaterials: From extended surfaces to finite nanoclusters.
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Name(s): Hooshmand Gharehbagh, Zahra, Author
Rahman, Talat, Committee Chair
Kara, Abdelkader, Committee Member
Kaden, William, Committee Member
Uribe Romo, Fernando, Committee Member
University of Central Florida, Degree Grantor
Type of Resource: text
Date Issued: 2018
Publisher: University of Central Florida
Language(s): English
Abstract/Description: Modifying the electronic and optical properties of surfaces and nanostructures are in the forefront of surface science. This dissertation's focus is on this problem. The first part is on the adsorption of functionalized naphthalene molecules on Cu(111) surface. The results show that changing the functional group results in modification of charge redistribution at the interface of molecule and surface and the electronic structure of Cu changes. The second part discusses the new Moir(&)#233; structure of h-BN on Rh(111) induced by intrinsic carbon impurities of Rh single crystals. We found that these impurities intercalate between h-BN and Rh(111) with new local properties such as charge transfer from Rh and C atoms to h-BN such as appearance of new states in the BN. The third part is about the study of CO super lattice structure at 1/2ML when adsorbed on Pd(111). By considering all the possible overlayer structures and using several different functionals, we found that two structures can be made by CO adsorbents and all the other structures convert to one of these two. The fourth part is on the electronic and optical properties of ligated Ag44 nanoclusters. Using DFT and TDDFT calculations we show that when the pH level of a solvent is changed, the protecting ligands deprotonate and their interaction with each other as well as the metal core varies and the new peaks in absorption spectrum arise from electron rich deprotonated ligands. The final part is on the adsorption of planar molecules on MoS2. We found that the isomers of di-iodobenzene adsorb with same strength on MoS2 and it is the symmetry of frontier orbitals that identifies their different behavior. Also the adsorption and dissociation of benzenethiol on MoS2 was studied and the results show that benzenethiol dissociates only in the presence of defects and heals the structure.
Identifier: CFE0007337 (IID), ucf:52138 (fedora)
Note(s): 2018-12-01
Ph.D.
Sciences, Physics
Doctoral
This record was generated from author submitted information.
Subject(s): Nanomaterials -- Optical properties -- Chemical properties -- DFT -- TDDFT -- MoS2 -- Reactions -- BN/Rh(111) -- CO -- Pd(111) -- vdW
Persistent Link to This Record: http://purl.flvc.org/ucf/fd/CFE0007337
Restrictions on Access: public 2018-12-15
Host Institution: UCF

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