تماضر علاء حسين الخفاجي

To investigate the sensitive properties of tiny poisonous gas molecules NO, CO, SO and HCN on monolayer a boron carbon, the B3LYP functional and 6-311G (d,p) basis -set computations were used. These are the gases have a significant environmental impact. Using charge transfer, adsorbent energy, adsorbent distance, and characteristics, the optimal adsorption point was determined among three adsorption sites. These gas molecules HCN, NO, CO, and SO are chemically adsorbed on a boron carbon monolayer, according to the adsorption electron localization- function and energy results. the results also show that there is a significant amount of electron transport in between B9C9 monolayer and CO gas after adsorption. This suggests that boron carbon monolayers are more susceptible to CO, NO, SO, and HCN adsorption than pristine and doped graphene. Besides that, the energy band gap and work function of a boron carbon monolayer are modified to varying degrees through small gas molecule adsorption. Our study would provide theories direction for useful applications

Abstract: The B3PLYP functional and 6-31G (d, p) basis set calculations were used to investigate the sensitive properties of small toxic gas molecules (CO, CO2, NO, NO2) on an aluminum phosphorene monolayer. These gases, which play a significant role in environmental degradation. Adsorption energy, adsorption distance, and charge transfer parameters all supported us in determining the best adsorption point among three adsorption sites: Center, Al, and Bridge. We may infer from the adsorption energy and electron localization function results that these (CO, CO2, NO and NO2) gas molecules are chemically adsorbed on an aluminum phosphorene monolayer. Our findings also reveal that after adsorption, there is a significant amount of charge transfer between CO molecules and an aluminum phosphorene monolayer .This indicates that an aluminum phosphorene monolayer is more susceptible to CO, CO2, NO and NO2 adsorption than pristine and doped graphene. Furthermore, it is clear that small gas molecule adsorption will modulate the bandgap and work function of an aluminum phosphorene monolayer to varying degrees.

This research focuses on measuring natural radioactivity (238U,232Th,and 40K) in ceramic samples which were collected from different sites in Iraqi markets .The experimental study is done by a gamma ray spectroscopy analysis system.

Abstract: Using density functional theory (DFT) with Perdew, Burke, and Ernzerhof (PBE) /6-31G basis set, is investigated the sensitivity of pristine aluminium nitride P(Al-N) nan ribbons, and one atom doped, boron- (B-doped aluminium nitride), (p-doped aluminium nitride) and (c-doped aluminium nitride), for common gases Rn, K and Cs ,Gaussian 09 program which applies . The results show that the adsorptions of of Cs on pristine aluminium nitride P(Al-N) (on atom and center ring) are weak physisorption with a Ead (0.976, 0.987) eV, otherwise pristine aluminium nitride P(Al-N) (on atom and center ring) could be a good sensor for Sc. However, the adsorptions of Sc, the (B-doped aluminium nitride), (pdoped aluminium nitride) and (c-doped aluminium nitride) (on atom and center ring) are a strong chemisorption with Ead larger than 1 eV, due to the strong interaction, (B-doped aluminium nitride), (p-doped aluminium nitride) (c-doped aluminium nitride), (on atom and center ring) could catalyst or activate, suggesting the possibility of as a catalyst. The results reveal the electronic properties of which pristine aluminium nitride modified by boron or carbon and phosphorous doping and molecules adsorption, that could be used to design chemical sensors, and pristine aluminium nitride P(Al-N) could be used to build sensors for the detection of particular molecules in this research. Key

في هذا البحث تمت دراسة انماط الاهتزاز الاساسيه وحساب الترددات الاهتزازية وتشخيص الحزم الاساسيه وغير الاساسية لجزيئة بلورية سائلة (4-4-اوكتايلوكسي-2-هيدروكسي بنزلدين-4-مثيل انيلين).باستعمال برنامج Mindo/3-forces ,لاسيما للمجاميع الاساسيه الداخلة في التركيب الجزيئي مثل (C-O,C=O,C-H,O-H.....),لغرض الاستفادة منها في التطبيقات الصناعية المهمة والمختلفة كاجهزة التلفزيون الملونة واجهزة التصوير التلفزيونيه واجهزة الفيديو واجهزة العرض الرقمية (Numerical Display)امثال الساعات الرقميه واجهزة الكشف (Indicator Display).كذالك تم حساب اطوال الاواصر وثوابت القوى ,ولوحظ ان هذه النتائج التي تم الحصول عليها نظريا باستعمال برنامج Mindo/3- forcesتدرس المستويات الطاقيه للجزيئة وهي في حالتها البخارية اي في الحالة الاحادية الخالية من التاصر الهيدروجيني