Quantum Mechanical Investigations into Thermochemistry Properties and Electronic, Structural of Nanocrystals

Huda M. Jawad

doi:10.23851/mjs.v29i3.632

Authors

Huda M. Jawad Department of Physics, College of Science, Mustansiriyah University, Iraq.

DOI:

https://doi.org/10.23851/mjs.v29i3.632

Keywords:

Gallium Phosphide, Nanocrystals, Thermochemistry, Diamondoids, Quantum, tetramantane and hexamantane

Abstract

This paper presents quantum mechanical investigations that is into electronic and thermochemistry properties of Gallium phosphide. It also investigates diamondoids and nanocrystals using the density functional theory. This is done at the generalized gradient approximation of Perdew et al basis set. This has been used to create Gaussian 09 program auxiliary by Gaussian view. In order to full investigate the ionization potential, affinity, valance bond, conduction bond, zero point energy and thermochemistry properties. The result GaP diamondoids. Electron affinity and conduction band, decreases as a function of the total number of Ga and P atoms in most of the investigated range. Ionization energies zero point and valance bands increased with the number of Ga and P atoms but there are fluctuations in tetramantane and hexamantane In fact, since the present diamondoids are built from nearly cubic cages. Thermochemistry entails calculation of frequency which also includes thermochemical analysis of actual system comprising of thermal energy correction, heat capacity and entropy.

Downloads

Download data is not yet available.

References

Jingjing Zheng, Shuxia Zhang, Jose C. Corchado, Yao-Yuan Chuang, Elena L. Coitiño, Benjamin A. Ellingson, and Donald G. Truhlar “Manual Gaussrate – version 2009-A, February 15, 2013.

B. Hammer “Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals” volume 59, number 11 15 march 1999.

Jiří Klimeš and Angelos Michaelides “Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory” (2012).

Elmo Silvano de Araujoa, G. Ali Mansooria andea, Mansooria, Yong Xueb, Patricia Lopes Barros de Araujoa “ Diamondoid molecules behavior prediction by ab initio methods” 2 Apr 2011.

Christopher J. Cramer "Essentials of Computational Chemistry Theories and Models" Second Edition Department of Chemistry and Supercomputing Institute, University of Minnesota, USA, 2004.

Huda Mohammed Jawad, “Modeling of Electronic, Physical and Medical Characteristics of (GaP) Nano Crystals Using Diamondoids Structures” A thesis Submitted to the Council of the College of Science Al–Mustansiriyh University in Partial Fulfillment of the Requirements for the Degree of Doctor of Philosophy in Physics, 2016.

Dr Andrew Gilbert" Introduction to Computational Quantum Chemistry: Theory" Rm 118, Craig Building, RSC, 3108 Course Lectures, 2007.

D.F. Shriver, P. W. Atkins, Shriver and Atkins’ Inorganic Chemistry, 3th edition, Oxford University Press, Oxford, 1999.

Lorenz M R, Pettit G D, Taylor R C “Band Gap of Gallium Phosyhide from 0 to 900K and Light Emission from Diodes at High Temperatures”. Phys.Rev. 171:876. (1968).

S.M. Seltzer and M.J. Berger, Int J. of Applied Rad. 35, 665, (1984).

Thomas Valone, “Practical Conversion of Zero-Point Energy” Revised Edition, 2005.

S. Bednarek and J. Adamowski, “Conduction Band Influence on the Properties of Bistable Donors” Acta Physica Polonica A No 3, Vol. 80 (1991).

James B. Foresman and aeleen frisch, “Exploring Chemistry with Electronic structure Methods” second edition, 1996.

Assali S, Zardo I, Plissard S, Kriegner D, Verheijen M A, Bauer G, Meijerink A, Belabbes A, Bechstedt F, Haverkort J E M, Bakkers E P A M Direct “Band Gap Wurtzite Gallium Phosphide Nanowires. Nano Lett. 13:1559. (2013).

Joseph W. Ochterski, Ph.D., “Thermochemistry in Gaussian”, June 2, (2000).