Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Open Access Guideline
Open Access Guideline
Postgraduate Thesis Guideline
Postgraduate Thesis Guideline
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Pentacene Multilayers on Ag(111) Surface
Download
index.pdf
Date
2010-02-18
Author
METE, ERSEN
Demiroglu, Ilker
Danışman, Mehmet Fatih
Ellialtioglu, Sinasi
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
202
views
84
downloads
Cite This
The structural profiles and electronic properties of pentacene (C22H14) multilayers on Ag(111) surface has been studied within the density functional theory framework. We have performed first-principle total energy calculations based on the projector-augmented wave method to investigate the initial growth patterns of pentacene (Pn) on Ag(111) surface. In its bulk phase, pentacene crystallizes with a triclinic symmetry while a thin film phase having an orthorhombic unit cell is energetically less favorable by 0.12 eV/cell. Pentacene prefers to stay planar on Ag(111) surface and aligns perfectly along silver rows without any molecular deformation at a height of 3.9 angstrom. At one monolayer (ML) coverage, the separation between the molecular layer and the surface plane extends to 4.1 angstrom due to intermolecular interactions weakening surface-pentacene attraction. While the first ML remains flat, the molecules on a second full pentacene layer deposited on the surface rearrange so that they become skewed with respect to each other. This adsorption mode is energetically more preferable than the one for which the molecules form a flat pentacene layer by an energy difference similar to that obtained for bulk and thin film phases. Moreover, as new layers are added, pentacenes assemble to maintain this tilting for 3 and 4 ML, similar to its bulk phase, while the contact layer always remains planar. Therefore, our calculations indicate bulklike initial stages for the growth pattern.
Subject Keywords
General Energy
,
Physical and Theoretical Chemistry
,
Electronic, Optical and Magnetic Materials
,
Surfaces, Coatings and Films
URI
https://hdl.handle.net/11511/36545
Journal
JOURNAL OF PHYSICAL CHEMISTRY C
DOI
https://doi.org/10.1021/jp910703n
Collections
Department of Chemistry, Article
Suggestions
OpenMETU
Core
Interaction of BrPDI, BrGly, and BrAsp with the Rutile TiO2(110) Surface for Photovoltaic and Photocatalytic Applications: A First-Principles Study
Cakir, D.; GÜLSEREN, Oğuz; METE, ERSEN; Ellialtıoğlu, Süleyman Şinasi (American Chemical Society (ACS), 2011-05-12)
The adsorption of perylenediimide (PDI)-based dye compounds (BrPDI, BrGly, and BrAsp) on the defect-free unreconstructed (UR) rutile TiO2(110) surface has been studied using total energy pseudopotential calculations based on density functional theory. All dye molecules form moderate chemical bonds with the defect-free UR rutile (110) surface in the most stable adsorption configurations. Electronic structure analysis reveals that HOMO and LUMO levels of the adsorbed dye molecules appear within the band gap a...
Conjugation effects on carrier mobilities of polythiophenes probed by time-resolved terahertz spectroscopy
Esentürk, Okan; Deongchamp, Dean M.; Heilweil, Edwin J. (American Chemical Society (ACS), 2008-07-24)
Optically generated carrier conductivity of thiophene-based spin-cast polymer films, as cast poly(3-hexylthiophene) (P3HT) and both as cast and above liquid crystalline temperature annealed poly(2,5-bis(3tetradecylthiophen-2yl)thieno[3,2-b]thiophene) (PBTTT), were measured by time-resolved THz spectroscopy (TRTS) and compared to reported thin-film transistor (TFT) device measurements. The relative mobilities of the samples measured by TRTS agree well with reported TFl` mobilities. Since TRTS is sensitive to...
Silver Nanoparticles Added Polymer Film Prepared by Electrochemical Route for Surface Enhanced Raman Scattering Applications
Khadim, Raisan; Uzun, Ceren; Cihaner, Atilla; Kaya, Murat (The Electrochemical Society, 2019-03-02)
A simplemethod for the fabrication of stable and highly active surface enhanced Raman scattering (SERS) substrate by exploiting the optical properties of the silver nanoparticles (AgNPs) and organizational characteristics of the polymer is presented. Homogeneous distribution ofAgNPs is achieved with the usage of poly (4,7-di-2,3-dihydrothieno [3,4-b] [1,4] dioxin-5-yl-2,1,3 benzoselena diazole) (PESeE) film coated on the indium tin oxide glass (ITO) surface. The obtained structure ensured the emergence of a...
Understanding the Dielectric Properties of Heat-Treated Carbon Nanofibers at Terahertz Frequencies: a New Perspective on the Catalytic Activity of Structured Carbonaceous Materials
Parrott, Edward P. J.; Zeitler, J. Axel; McGregor, James; Oei, Shu-Pei; Ünalan, Hüsnü Emrah; Tan, Swee-Ching; Milne, William I.; Tessonnier, Jean-Philippe; Schloegl, Robert; Gladden, Lynn F. (American Chemical Society (ACS), 2009-06-18)
Terahertz time domain spectroscopy (THz-TDS) has been used to study the electrical and optical properties of a series of carbon nanofibers (CNFs) that have undergone different heat treatments. The high-temperature heat-treated (HHT) sample displayed increased absorption and real refractive indices across the range 0.3-3.5 THz when compared to the low-temperature heat-treated (LHT) and pyrolitically stripped (PS) samples. The experimental results were fitted by using a Drude-Lorentz model and an effective me...
Metallization of the C-60/Rh(100) interface revealed by valence photoelectron spectroscopy and density functional theory calculations
Wade, Abdou-Ciss; Lizzit, Silvano; Petaccia, Luca; Goldoni, Andrea; Diop, Djibril; Toffoli, Hande; Fabris, Stefano; Baroni, Stefano (AIP Publishing, 2010-06-01)
The electronic structure of single and multiple layers of C-60 molecules deposited on a Rh(100) surface is investigated by means of valence photoemission spectroscopy and density functional theory calculations. The binding of the fullerene monolayer to the metal surface yields the appearance of a new state in the valence band spectrum crossing the Fermi level. Insight into the metallization of the metal/fullerene interface is provided by the calculated electronic structure that allows us to correlate the me...
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
E. METE, I. Demiroglu, M. F. Danışman, and S. Ellialtioglu, “Pentacene Multilayers on Ag(111) Surface,”
JOURNAL OF PHYSICAL CHEMISTRY C
, pp. 2724–2729, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/36545.