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حرية الوصول المقاله
1 - AB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
E. Poumamdari M. khaleghianIn recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculat أکثرIn recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPand LSDA levels of theory with LANL2DZ basis set. Calculated are accomplished at 298 K. Thestructures, energetic and thermodynamic properties and vibrational spectra will be discussed. تفاصيل المقالة -
حرية الوصول المقاله
2 - مطالعه برهمکنش بین نانو خوشه‌های طلا با پوشش گلوتاتیون و آلبومین سرم گاوی با روش طیف‌سنجی
زهرا شجاعی فرد بهرام همتی نژادبرهمکنش نانو خوشه های طلا GSH-AuNCs با آلبومین سرم گاوی (BSA) با استفاده از طیف‌سنجی فلورسانس مورد بررسی قرار گرفت. ثابت های خاموش کننده و پارامترهای اتصال (ثابت اتصال و تعداد محل های اتصال) با روش خاموش کردن فلورسانس تعیین شدند. پارامترهای ترمودینامیکی محاسبه‌شده (&Del أکثربرهمکنش نانو خوشه های طلا GSH-AuNCs با آلبومین سرم گاوی (BSA) با استفاده از طیف‌سنجی فلورسانس مورد بررسی قرار گرفت. ثابت های خاموش کننده و پارامترهای اتصال (ثابت اتصال و تعداد محل های اتصال) با روش خاموش کردن فلورسانس تعیین شدند. پارامترهای ترمودینامیکی محاسبه‌شده (ΔG، ΔH و ΔS) تأیید کردند که واکنش اتصال عمدتاً توسط واندروالس و برهم‌کنش‌های پیوند هیدروژنی هدایت می‌شود. طراحی آزمایش رقابتی با نشانگر های استاندارد نشان می‌دهد که این نانو خوشه ها می‌توانند به سایت I آلبومین متصل شوند. تفاصيل المقالة -
حرية الوصول المقاله
3 - A computational study of N2 adsorption on aromatic metal Mg16M;(M=Be, Mg, and Ca) nanoclusters
Mahmood Reza Dehghan Sara AhmadiMetal nanoclusters have been considered as a new class of chemical sensors due to their unique electronic structures and the particular physicochemical properties. The interaction of N2 molecule with neutral and ionic magnesium nanoclusters , as well as neutral magnesiu أکثرMetal nanoclusters have been considered as a new class of chemical sensors due to their unique electronic structures and the particular physicochemical properties. The interaction of N2 molecule with neutral and ionic magnesium nanoclusters , as well as neutral magnesium nanoclusters with the centrality of beryllium and calcium Mg16M (M=Be, Mg, and Ca) have been investigated using CAM-B3LYP/6-311+G(d) level of theory in the gas phase. The electronic properties of magnesium nanoclusters were significantly affected by the adsorption of N2 molecule. The NBO analysis revealed a charge transfer from the adsorbed N2 molecule to the nanocluster. Based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted for the Mg16Ca—N2 complex. The negative value of the Gibbs free energy of Mg16Ca—N2 confirmed the spontaneous adsorption process. The estimated recovery time for Mg16Ca—N2 complex for 8-MR (0.089 s) and 4-MRs (0.075 s) illustrated a possible desorption process for N2 molecule from the surface of Mg16Ca. Our finding also revealed the Mg16Ca has the ability to use as a sensor for detection and absorption of N2 molecule. تفاصيل المقالة -
حرية الوصول المقاله
4 - Adsorption of phosgene on Al12N12 nanocluster: Quantum chemical study
A Amiri Reza Ghiasi Karim Zare Reza FazaeliThis study investigated the adsorption of phosgene gas on Al12N12 nano-cluster with using CAM-B3LYP functional. Six possible isomers of the interaction between Al12N12 nano-cluster and phosgene were considered. The interactions between nano-cluster and phosgene were exa أکثرThis study investigated the adsorption of phosgene gas on Al12N12 nano-cluster with using CAM-B3LYP functional. Six possible isomers of the interaction between Al12N12 nano-cluster and phosgene were considered. The interactions between nano-cluster and phosgene were examined through energy decomposition analysis (EDA). Charge transfer between fragments were illustrated with electrophilicity-based charge transfer (ECT). Thermodynamics parameters of the interaction between of nano-cluster and phosgene gas were calculated. The temperature and pressure effects on the thermodynamic parameters were illustrated.Computational investigation of the adsorption behavior of phosgene on Al12N12 cage revealed e-isomer was most stable isomer in between the studied isomers. The calculated Ecoh values showed that e-isomer was most stable isomers. The larger HOMO-LUMO gap value in the e-isomer of Al12N12… COCl2 rather than Al12N12 cage showed that COCl2 adsorption meaningfully increase this value. Therefore, we believe that the Al12N12 may be a suitable nanoscale carrier for COCl2 gas. The positive value of ECT revealed charge flow from Al12N12 to COCl2 gas. Thermodynamics analysis showed that easy adsorption under lower temperature and higher pressure. تفاصيل المقالة -
حرية الوصول المقاله
5 - Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study
Ghazaleh Hashemkhani Malak Hekmati Masoud Darvish GanjiThe interaction between nanoparticles and biomolecules such as protein and DNA is one of the major instructions of nanobiotechnology research. In this study, we have explored the interaction of adenine nucleic base with a representative golden cluster (Au13) by using di أکثرThe interaction between nanoparticles and biomolecules such as protein and DNA is one of the major instructions of nanobiotechnology research. In this study, we have explored the interaction of adenine nucleic base with a representative golden cluster (Au13) by using dispersion corrected density functional theory (DFT-D3) within GGA-PBE model of theory. Various active sites as and ways of approach as well as several affecting parameters on the interaction nature of interacting molecules such as adsorption energy, binding distance, solvent effect and, electronics structure were investigated. Our first-principles results indicated that adenine forms a stable complex with the golden cluster with interaction energy of –42.84 kcal/mol and binding distance of 2.139 Å. Charge transfer analysis with Hirshfeld approach demonstrated about 0.52 e was transferred from adenine to golden cluster skeleton. It was found from the obtained interaction parameters that there is strong interaction (chemisorption) between adenine and golden cluster. The type and strength of interaction have been also confirmed by hybrid functional B3LYP level of theory. This finding is very promising for potential medicinal and pharmaceutical applications of golden clusters. تفاصيل المقالة -
حرية الوصول المقاله
6 - Adenine molecule interacting with golden nanocluster: A dispersion corrected DFT study
Ghazaleh Hashemkhani Malak Hekmati Masoud Darvish GanjiThe interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispe أکثرThe interaction between nanoparticles and biomolecules such as protein andDNA is one of the major instructions of nanobiotechnology research. In this study,we have explored the interaction of adenine nucleic base with a representativegolden cluster (Au13) by using dispersion corrected density functional theory(DFT-D3) within GGA-PBE model of theory. Various active sites as and ways ofthe approach as well as several affecting parameters on the interaction nature ofinteracting molecules such as adsorption energy, binding distance, solvent effectand, electronics structure were investigated. Our first-principles results indicatedthat adenine forms a stable complex with the golden cluster with interactionenergy of –42.84 kcal/mol and binding distance of 2.139 Å. Charge transferanalysis with Hirshfeld approach demonstrated about 0.52 e was transferred fromadenine to golden cluster skeleton. It was found from the obtained interactionparameters that there is strong interaction (chemisorption) between adenine andgolden cluster. The type and strength of interaction have been also confirmed byhybrid functional B3LYP level of theory. This finding is very promising for potentialmedicinal and pharmaceutical applications of golden clusters. تفاصيل المقالة -
حرية الوصول المقاله
7 - Quantum chemical study of the adsorption of phosgene on Al12N12 nano-cluster
Asma Amiri Reza Ghiasi Karim Zare Reza FazaeliThis study investigated the adsorption of phosgene gas on Al12N12 nanoclusterusing CAM-B3LYP functional. Six possible isomers of the interaction betweenAl12N12 nanocluster and phosgene were considered. The interactions betweennanocluster and phosgene were examined throu أکثرThis study investigated the adsorption of phosgene gas on Al12N12 nanoclusterusing CAM-B3LYP functional. Six possible isomers of the interaction betweenAl12N12 nanocluster and phosgene were considered. The interactions betweennanocluster and phosgene were examined through energy decomposition analysis(EDA). Charge transfer between fragments was illustrated with, electrophilicitybasedcharge transfer (ECT). Thermodynamics parameters of the interactionbetween nanocluster and phosgene gas were calculated. The temperature andpressure effects on the thermodynamic parameters were illustrated. تفاصيل المقالة
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