Journal ArticleDOI
An ab initio study of the B35 boron nanocluster for application as atmospheric gas (NO,NO2,N2O,NH3) sensor
Md. Arafat Hossain,Md. Rakib Hossain,Md. Kamal Hossain,Jahirul Islam Khandaker,Farid Ahmed,Tahmina Ferdous,Md. Abul Hossain +6 more
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In this article, a new class of quasi-planar 2D borophene B 35 has been investigated for gas sensing properties towards different atmospheric gases by DFT methods and the global minimum structures show the gases prefer the hexagonal hollow site available in B 35 clusters.About:
This article is published in Chemical Physics Letters.The article was published on 2020-09-01. It has received 34 citations till now. The article focuses on the topics: Borophene & Physisorption.read more
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The recent advancement of low-dimensional nanostructured materials for drug delivery and drug sensing application: A brief review
TL;DR: A detailed analysis of the recent advancement of quantum mechanical calculations in the applications of the low-dimensional nanomaterials (LDNs) into biomedical fields like biosensors and drug delivery systems development is presented.
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First-principles study of the adsorption of chlormethine anticancer drug on C24, B12N12 and B12C6N6 nanocages
Md. Rakib Hossain,Md. Mehade Hasan,Siraj Ud Daula Shamim,Tahmina Ferdous,Md. Abul Hossain,Farid Ahmed +5 more
TL;DR: In this paper, the chlormethine (CM) drug adsorption on C24, B12C6N6 and B12N12 nanocages has been investigated by using density functional theory at B3LYP/6-31G(d,p) method.
Journal ArticleDOI
DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene
Md. Rakib Hossain,Md. Mehade Hasan,Maliha Nishat,Noor-E-Ashrafi,Farid Ahmed,Tahmina Ferdous,Md. Abul Hossain +6 more
TL;DR: In this paper, the performance of the pristine B12N12 nanocage (BN) and several other transition metal (TM) functionalized BN nanostructures as a drug delivery vehicle for chlormethine (CM) anticancer drug using DFT B3LYP/6-31G (d, p) level of theory.
Journal ArticleDOI
Adsorption behaviour of metronidazole drug molecule on the surface of hydrogenated graphene, boron nitride and boron carbide nanosheets in gaseous and aqueous medium: A comparative DFT and QTAIM insight
Md. Rakib Hossain,Md. Mehade Hasan,Noor-E Ashrafi,Hamidur Rahman,Mohammad Sadiqur Rahman,Farid Ahmed,Tahmina Ferdous,Md. Abul Hossain +7 more
TL;DR: In this paper, the interaction mechanism of Metronidazole drug on the surface of graphene, boron carbide and Boron nitride nanosheets in gas and aqueous phase applying density functional theory with B3LYP/6-31G method was theoretically scrutinized.
Journal ArticleDOI
Adsorption Performance of C12, B6N6 and Al6N6 Nanoclusters Towards Hazardous Gas Molecules: A DFT Investigation for Gas Sensing and Removal Application
TL;DR: In this article , the authors analyzed structural, electronic and sensing properties of pristine C12, B6N6 and Al 6N6 nanoclusters towards toxic gas molecules using density functional theory.
References
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Electronics and optoelectronics of two-dimensional transition metal dichalcogenides.
TL;DR: This work reviews the historical development of Transition metal dichalcogenides, methods for preparing atomically thin layers, their electronic and optical properties, and prospects for future advances in electronics and optoelectronics.
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Detection of individual gas molecules adsorbed on graphene
Fred Schedin,A. K. Geim,Sergey V. Morozov,Ernie W. Hill,Peter Blake,Mikhail I. Katsnelson,K. S. Novoselov +6 more
TL;DR: In this paper, it was shown that micrometre-size sensors made from graphene are capable of detecting individual events when a gas molecule attaches to or detaches from graphene's surface.
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Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility
TL;DR: In this paper, the 2D counterpart of layered black phosphorus, which is called phosphorene, is introduced as an unexplored p-type semiconducting material and the authors find that the band gap is direct, depends on the number of layers and the in-layer strain, and significantly larger than the bulk value of 0.31-0.36 eV.
Journal ArticleDOI
Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon
Patrick Vogt,Patrick Vogt,Paola De Padova,Claudio Quaresima,José Avila,Emmanouil Frantzeskakis,Maria C. Asensio,Andrea Resta,B. Ealet,Guy Le Lay +9 more
TL;DR: Here it is provided compelling evidence, from both structural and electronic properties, for the synthesis of epitaxial silicene sheets on a silver substrate, through the combination of scanning tunneling microscopy and angular-resolved photoemission spectroscopy in conjunction with calculations based on density functional theory.
Journal ArticleDOI
Synthesis of borophenes: Anisotropic, two-dimensional boron polymorphs
Andrew J. Mannix,Andrew J. Mannix,Xiang-Feng Zhou,Xiang-Feng Zhou,Brian Kiraly,Brian Kiraly,Joshua D. Wood,Diego Alducin,Benjamin D. Myers,Xiaolong Liu,Brandon Fisher,Ulises Santiago,Jeffrey R. Guest,Miguel Jose Yacaman,Arturo Ponce,Artem R. Oganov,Artem R. Oganov,Artem R. Oganov,Mark C. Hersam,Nathan P. Guisinger +19 more
TL;DR: At Atomic-scale characterization, supported by theoretical calculations, revealed structures reminiscent of fused boron clusters with multiple scales of anisotropic, out-of-plane buckling that are consistent with predictions of a highly an isotropic, 2D metal.