Structural and Spectroscopic Properties of AlAs Diamondoids: An Approach to Nanocrystals and Bulk Properties

Energetically stable AlAs diamondoids are used as building blocks to investigate AlAs nanocrystal and bulk properties using density functional theory at the local spin density approximation (LSDA) with 6-31+G** basis states that include diffusion and polarization functions. Energy gap of AlAs diamon...

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Main Authors: Mudar Ahmed Abdulsattar, Hayder M. Abduljalil, Mustafa Kamil Khaleel
Format: บทความวารสาร
Language:English
Published: Science Faculty of Chiang Mai University 2019
Online Access:http://it.science.cmu.ac.th/ejournal/dl.php?journal_id=8771
http://cmuir.cmu.ac.th/jspui/handle/6653943832/64055
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-640552019-05-07T09:59:45Z Structural and Spectroscopic Properties of AlAs Diamondoids: An Approach to Nanocrystals and Bulk Properties Mudar Ahmed Abdulsattar Hayder M. Abduljalil Mustafa Kamil Khaleel Energetically stable AlAs diamondoids are used as building blocks to investigate AlAs nanocrystal and bulk properties using density functional theory at the local spin density approximation (LSDA) with 6-31+G** basis states that include diffusion and polarization functions. Energy gap of AlAs diamondoids vary according to confinement theory with shape fluctuations. AlAs diamondoids vibrational force constant reach 0.85 mDyne/ which is less than that of bulk tin. Al-As hexamantane vibrational longitudinal optical (LO) mode frequencies and reduced masses reach 381.9 cm-1 and 32.3 amu respectively. Size variation of UV-Vis shows that the maximum optical peak moves from approximately 8 eV to nearly 3.2 eV as the size of AlAs diamondoids and molecules increases. NMR spectra of AlAs diamondoids are analyzed as function of diamondoids size. 1H-NMR shielding of AlAs diamondoids show values that are split in which Al-H shielding is lower than As-H shielding. Natural bond orbital (NBO) population analysis shows that present diamondoids bonding differ from ideal sp3 bonding expected for diamond and zincblende structures. The bonding for AlAs electronic orbitals at the center of AlAs octamantane is Al[core]3s0.783p0.713d0.024p0.125p0.01 As[core]4s1.524p4.744d0.03. The electronic occupation strongly depends on the distance between Al and As atoms and diamondoid surface. 2019-05-07T09:59:45Z 2019-05-07T09:59:45Z 2018 บทความวารสาร 0125-2526 http://it.science.cmu.ac.th/ejournal/dl.php?journal_id=8771 http://cmuir.cmu.ac.th/jspui/handle/6653943832/64055 Eng Science Faculty of Chiang Mai University
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
language English
description Energetically stable AlAs diamondoids are used as building blocks to investigate AlAs nanocrystal and bulk properties using density functional theory at the local spin density approximation (LSDA) with 6-31+G** basis states that include diffusion and polarization functions. Energy gap of AlAs diamondoids vary according to confinement theory with shape fluctuations. AlAs diamondoids vibrational force constant reach 0.85 mDyne/ which is less than that of bulk tin. Al-As hexamantane vibrational longitudinal optical (LO) mode frequencies and reduced masses reach 381.9 cm-1 and 32.3 amu respectively. Size variation of UV-Vis shows that the maximum optical peak moves from approximately 8 eV to nearly 3.2 eV as the size of AlAs diamondoids and molecules increases. NMR spectra of AlAs diamondoids are analyzed as function of diamondoids size. 1H-NMR shielding of AlAs diamondoids show values that are split in which Al-H shielding is lower than As-H shielding. Natural bond orbital (NBO) population analysis shows that present diamondoids bonding differ from ideal sp3 bonding expected for diamond and zincblende structures. The bonding for AlAs electronic orbitals at the center of AlAs octamantane is Al[core]3s0.783p0.713d0.024p0.125p0.01 As[core]4s1.524p4.744d0.03. The electronic occupation strongly depends on the distance between Al and As atoms and diamondoid surface.
format บทความวารสาร
author Mudar Ahmed Abdulsattar
Hayder M. Abduljalil
Mustafa Kamil Khaleel
spellingShingle Mudar Ahmed Abdulsattar
Hayder M. Abduljalil
Mustafa Kamil Khaleel
Structural and Spectroscopic Properties of AlAs Diamondoids: An Approach to Nanocrystals and Bulk Properties
author_facet Mudar Ahmed Abdulsattar
Hayder M. Abduljalil
Mustafa Kamil Khaleel
author_sort Mudar Ahmed Abdulsattar
title Structural and Spectroscopic Properties of AlAs Diamondoids: An Approach to Nanocrystals and Bulk Properties
title_short Structural and Spectroscopic Properties of AlAs Diamondoids: An Approach to Nanocrystals and Bulk Properties
title_full Structural and Spectroscopic Properties of AlAs Diamondoids: An Approach to Nanocrystals and Bulk Properties
title_fullStr Structural and Spectroscopic Properties of AlAs Diamondoids: An Approach to Nanocrystals and Bulk Properties
title_full_unstemmed Structural and Spectroscopic Properties of AlAs Diamondoids: An Approach to Nanocrystals and Bulk Properties
title_sort structural and spectroscopic properties of alas diamondoids: an approach to nanocrystals and bulk properties
publisher Science Faculty of Chiang Mai University
publishDate 2019
url http://it.science.cmu.ac.th/ejournal/dl.php?journal_id=8771
http://cmuir.cmu.ac.th/jspui/handle/6653943832/64055
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