Study IR- Raman Spectra properties of Aluminium Phosphide Diamondoids Nanostructures via DFT
Keywords:DFT, AlP, Diamondoids Nanostructures
Density Functional Theory has been utilized to investigate the electronic and structural characteristics of Aluminium phosphide (AlP). The exchange-correlation potential was calculated using the Generalized Gradient Approximation. The structural, electronic and vibrational features of AlP diamondoids and nanocrystals were investigated using Density Functional Theory at the PBE/6-31(d) level, which included polarization functions. Vibrational modes have been optimized concerning IR intensity, force constants, and lowered masses. In this study there are two components to the vibrational force constant for AlP diamondoids. The first one is distinguished by a reduced mass that is greater than 1 amu and consists primarily of Al-P vibrations that are positioned roughly between 0 and 231 cm-1. The second component has a decreased mass very near to 1 amu and is in the 1228–2400 cm–1 range. It is entirely made up of hydrogen vibrational modes. AlP diamondoids were evaluated with the results of experimental bulk in terms of molecular size-related changes in allocated vibrational frequencies.
Mujica A, Rodríguez-Hernández P, Radescu S, Needs RJ, Muñoz A. AlX (X = As, P, Sb) Compounds under Pressure. Phys Stat Solidi (b); 211, (1999) pp 39-43.
I. Vurgaftmana & J. R. Meyer, "Band Parameters for III-V Compound Semiconductors and their Alloys", Journal of Applied Physics, 89; ( 2001) 5815.
V. B. Sheeba & C. N. Louis, "Band Structure, Metallization and Superconducting Transition of Group III-V Semiconductors AlP and AlAs under High Pressure", Chemical and Materials Engineering 1(4): (2013) 132-140.
Dahl J E, Liu S G and Carlson ," Isolation and Structure of Higher Diamondoids, Nanometer-Sized Diamond Molecules ".R M K Science, 299, ( 2003) 96-99.
Lifshitz Y, Köhler T, Frauenheim T, Guzmann I, Hoffman A, Zhang R Q, Zhou X T and Lee S T ," The Mechanism of Diamond Nucleation from Energetic Species " ,.Science 297, (2002) pp1531- 1533.
Huda M. Jawad, " Building nanoparticles using diamondoids structures as a carrier of the drug: Density functional theory study", Journal of Garmian University, https://doi.org/10.24271/garmian.136, (2017).
Frisch, M.J., G.W. Trucks and H.B. Schlegel, Gaussian 09, Revision A.02, Gaussian, Inc., PA, Wallingford CT., (2009).
Yousif Abid Al Shaabani, Bahjat B. Kadhimb, Fikrat H. Jasim,Structural and Electronic Properties of Theophylline- InPDiamantane Drug Carrier,American Scientific Research Journal for Engineering, Technology, and Sciences, Vol. 19, No 1, (2016) pp 130-141.
M.T. HusseinȦ, M. A. Abdulsattar and H.A. Hameed, "Electronic and vibrational spectroscopic properties of GaAs diamondoids using Density Functional Theory", International Journal of Advance Industrial Engineering, .2, No.4 (2014).
Hohenberg P and Kohn W ," Inhomogeneous Electron Gas" ,Phys. Rev. 136 B864 (1964).
Kohn W and Sham , L J Phys. Rev. 140 A1133 (1965).
Perdew J P, Burke K and Ernzerhof M ," Generalized Gradient Approximation Made Simple",Phys., Rev. Lett. 77 No.18, (1996).
Russell D. Johnson III , "NIST Computational Chemistry Comparison and Benchmark Database ",Reference Database Number 101 Release, (1999).
Mudar A. Abdulsattar, Size Dependence of Si Nanocrystals Infrared Spectra: ADensity Functional Theory Study, Silicon, 5: (2013) pp 229-237.
Fatima A. Hasan, Mohammed T. Hussein," Study of some electronic and spectroscopic properties of ZnO nanostructers by density functional theory", Materials Today: Proceedings 42 (2021) 2638-2644.
Abdulsattar M A," Size variation of infrared vibrational spectra from molecules to hydrogenated diamond nanocrystals: a density functional theory study". Beilstein J. Nanotechnol. 4: No.262. (2013) 262-268
Kittel C , "Introduction to Solid State Physics", eighth ed. New York: Wiley, (2005).
Otfried Madelung, "Semiconductors: Data Handbook", Published by Springer Berlin Heidelberg, ISBN: 978-3-642-62332-5, (2004).
Hayder M., Mudar A. Adudlsattar, " Strutural and spectroscopic properties of AlP Diamondoids: A DFT study", J. Eng. Applied Sci., 13(12), (2018) pp 4381-4386.
How to Cite
Copyright (c) 2022 Al-Mustansiriyah Journal of Science
This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.
The journal has no restrictions for the author to hold the copyrights of his articles. The journal does not allow authors to republish the same article in other journals or conferences that is published in one of its volumes.