فهرس المقالات B12N12

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  1 - The NBO, AIM, MEP, thermodynamic and quantum parameters investigations of Pyrrole 2-carboxylic acid molecule adsorption on the pristine and Ni doped B12N12 nano cage
  Mahdi Rezaei Sameti Zamanian F.
  ABSTRACT The main objective of this work is to investigate the adsorption of Pyrrole 2-carboxylic acid (PCA) from O, N and C sites on the surface of pristine and Ni doped B12N12 nano cage by using density functional theory (DFT). The results of adsorption energy indica أکثر

  ABSTRACT The main objective of this work is to investigate the adsorption of Pyrrole 2-carboxylic acid (PCA) from O, N and C sites on the surface of pristine and Ni doped B12N12 nano cage by using density functional theory (DFT). The results of adsorption energy indicate that the adsorption of PCA on the surface of B12N12 and NiB11N12 is exothermic and favorable in thermodynamic viewpoint. Comparison results reveal that adsorption of PCA from O head on the surface of B12N12 nano cage is more favorable than other sites, and the recovery time of this site is 2.72×1022 s. The change percent of gap energy for adsorption of PCA molecule on the surface of pristine B12N12 nano cage is more than Ni doped, thereby the pristine B12N12 nano cage can be a good selected for making PCA sensor. The changes Gibbs free energies in water phase (∆∆G(sol)) for adsorption of PCA from N and C site of PCA on the surface of B12N12 are negative and spontaneous. The atom in molecule (AIM) and reduced density gradient (RDG) results indicate that the adsorption PCA from N and C sites on the surface of B12N12 is strong covalent type, and for other sites is partially covalent bond. تفاصيل المقالة
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  2 - The interaction of 5-Flucytosine drug with pristine and (n=1,2,3)H+ ions functionalized B12N12 nanocage: A DFT, TD-DFT, NLO and AIM study
  Mahdi Rezaei Sameti Samira Dosti Tapgombadi
  10.30495/jptc.2021.20866
  The aims this work to investigate the effects of (n=1, 2, 3) H+ ions functionalizing on the surface of B12N12 nanocage to detect and adsorb 5-Flucytosine (5-FC) drug using density functional theory at the WB97XD/6-31G(d, p) level of theory using Gaussian 09 software. Th أکثر

  The aims this work to investigate the effects of (n=1, 2, 3) H+ ions functionalizing on the surface of B12N12 nanocage to detect and adsorb 5-Flucytosine (5-FC) drug using density functional theory at the WB97XD/6-31G(d, p) level of theory using Gaussian 09 software. The calculated results indicate that the adsorption of 5-FC drug on the surface of pristine and nH+ functionalized B12N12 nanocage is exothermic, and adsorption process in the presence of nH+ functionalized is more favorable than the pristine model. The thermodynamic results demonstrate that the adsorption of 5-FC on the surface of nH+ functionalized B12N12 nanocage in both the gaseous phase and in the presence of water or ethanol is spontaneous. The gap energy value of nH+ functionalized of B12N12 nanocage is more than the original value and so the conductivity of the system is lower than the pristine model. The AIM and RDG results confirm that the interaction between 5-FC with B12N12 is noncovalent type. The nonlinear optical (NLO) results show that the polarizability (α) and hyperpolarizability (β) of all adsorption models is in range (202.30 to 214.34 a.u.) and (42.18 to 603.98 a.u.) respectively, the NLO and TD-DFT results demonstrate that the optical properties of nanocage in the presence of 5-FC drug and nH+ functionalized change significantly. These results can be useful for making carrier, delivery, and detection of drugs in the biological system. تفاصيل المقالة
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  3 - بررسی محاسباتی برهمکنش تترانیتروکاربازول با نانو قفس بورنیترید (B12N12)
  محمدرضا جلالی سروستانی
  در این مطالعه، برهمکنش تترانیتروکاربازول (TNC) با نانو خوشه بورنیتریدی با استفاده از محاسبات مادون قرمز (IR) و اوربیتال های پیوندی طبیعی (NBO) و اوربیتال های مولکولی مرزی (هومو و لومو) مورد ارزیابی قرار گرفت. مقادیر منفی انرژی جذب سطحی، تغییرات آنتالپی و تغییرات انرژی آ أکثر

  در این مطالعه، برهمکنش تترانیتروکاربازول (TNC) با نانو خوشه بورنیتریدی با استفاده از محاسبات مادون قرمز (IR) و اوربیتال های پیوندی طبیعی (NBO) و اوربیتال های مولکولی مرزی (هومو و لومو) مورد ارزیابی قرار گرفت. مقادیر منفی انرژی جذب سطحی، تغییرات آنتالپی و تغییرات انرژی آزاد گیبس حاکی از آن بود که جذب سطحی TNC بر روی سطح قفس بورنیترید گرما ده، خودبخودی و از لحاظ عملی امکان پذیر می‌باشد. افزایش ظرفیت گرمایی ویژه TNC بعد از جذب شدن بر روی سطح نانو قفس حاکی از آن بود که حساسیت ماده انفجاری نسبته به دما در حین برهمکنش با نانو قفس بورنیتریدی به طور محسوسی کاهش یافته. پارامترهای ساختاری مانند انرژی اوربیتال های هومو و لومو، گپ انرژی، الکتروفیلیسیته، پتانسیل شیمیایی، سختی شیمیایی، چگالی و انرژی نقطه صفر هم محاسبه شده و موردبحث قرار گرفتند. کاهش چشم گیر گپ انرژی بعد از جذب شدن TNC بر روی سطح B12N12 نشان داد که هدایت الکتریکی و خاصیت الکتروکاتالیتیک بعد از برهمکنش جاذب و جذب شونده تضعیف شده و از نانو قفس بورنیتریدی می‌توان برای ساخت حسگر الکتروشیمیایی نوین برای شناسایی و تعیین تترانیتروکاربازول استفاده کرد. تفاصيل المقالة
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  4 - First-principles study of the adsorption behavior of Octyl-β-D-xyloside surfactant on pristine Al12N12 and B12N12 nanocages
  Hosein Khalafi Sara Ahmadi
  The octyl-β-D-xyloside is a biosurfactant with well-known roles in membrane protein systems. Using an efficient delivery system for these biosurfactants is of primary importance. This paper investigates the potential application of Al12N12 and B12N12 nanocages as a أکثر

  The octyl-β-D-xyloside is a biosurfactant with well-known roles in membrane protein systems. Using an efficient delivery system for these biosurfactants is of primary importance. This paper investigates the potential application of Al12N12 and B12N12 nanocages as an electronic sensor for octyl-β-D-xyloside surfactant detection in the gas phase using density functional theory calculations. Our results show that the electronic properties of Al12N12 and B12N12 nanocages were significantly affected by the adsorption of the octyl-β-D-xyloside molecule. The adsorption energies and enthalpies predicted a thermodynamically favorable chemisorption process. The AIM analysis reveals the formation of normal and bifurcated hydrogen bonds for Al12N12 and B12N12 nanocages whilst, for O3, O2, and O4 positions we identify the inter/intra-molecular hydrogen bonds. The NBO results revealed a charge transfer from the adsorbed octyl-β-D-xyloside molecule to the nanocluster. Our finding revealed although both Al12N12 and B12N12 nanocages have the ability to detect and adsorb the octyl-β-D-xyloside but, the adsorption over the Al12N12 is not favorable due to the high recovery time. Whilst, the adsorption of the octyl-β-D-xyloside through O3 with less steric factor on the B12N12 nanocage and the recovery time of S, is the best adsorption site. تفاصيل المقالة
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  5 - Computational investigation of adsorption of Lewisite Warfare Agents on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters
  Reza Ghiasi R Emami M Vasfi
  10.22034/jna.2021.1915219.1240
  This research surveyed the adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with at the LC-wPBE/ 6-311+G(d,p) level of theory. Adsorption energy values of Lewisite on the nanoclusters were computed, and impact of metal ca أکثر

  This research surveyed the adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with at the LC-wPBE/ 6-311+G(d,p) level of theory. Adsorption energy values of Lewisite on the nanoclusters were computed, and impact of metal cation on the adsorption was uncovered. Thermodynamics parameters of these responses were computed. Molecular orbital analyses of the B12N12 … Lewisite and M+@B12N12 …. Lewisite systems were explained.Computational examination of adsorption of Lewisite warfare agent on the B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nano-clusters with at the LC-wPBE/ 6-311+G(d,p) level of theory shown the doped nano-clusters had more propensity to adsorb Lewisite than B12N12 cluster. Appropriation strength decreased with increasing of effective atomic number of metal cation. Lewisite fragment had importance commitment within the frontier orbitals of examined systems. Responses of M+@B12N12… Lewisite complexes arrangement were the more spontaneous and exothermic than B12N12… Lewisite complex. This computational study regarded the interaction between B12N12 and M+@B12N12 (M+ = Li+, Na+, K+) nanoclusters with Lewisite warfare agent at LC-wPBE/ 6-311+G(d,p) level of theory. The structural parameters, frontier orbital energies and thermodynamics parameters were computed. The impact of metal cation on the adsorption was outlined. تفاصيل المقالة