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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Science Faculty of Chiang Mai University
2019
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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 |
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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. |
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บทความวารสาร |
author |
Mudar Ahmed Abdulsattar Hayder M. Abduljalil Mustafa Kamil Khaleel |
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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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