Journal ArticleDOI
B12N12 sodalite like cage as potential sensor for hydrogen cyanide
TLDR
In this paper, the electronic properties of the B 12 N 12 sodalite like cage were found to be very sensitive to the presence of a toxic HCN molecule, so that E g of the cage was significantly decreased from 5.07 eV in pristine form to 2.96 eV after the HCN adsorption which would result in electrical conductance increment.About:
This article is published in Computational and Theoretical Chemistry.The article was published on 2013-11-15. It has received 37 citations till now. The article focuses on the topics: Sodalite.read more
Citations
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Sensitivity of BN nano-cages to caffeine and nicotine molecules
TL;DR: Adsorption of caffeine and nicotine molecules over B12N12 and B16N16 nano-cages were investigated by using first-principles calculations to define whether BN nano- cages are applicable for filtering or sensing caffeine and Nicotine molecules.
Journal ArticleDOI
Designing Novel Zn-Decorated Inorganic B12P12 Nanoclusters with Promising Electronic Properties: A Step Forward toward Efficient CO2 Sensing Materials.
Shahid Hussain,Shahzad Ali Shahid Chatha,Abdullah Ijaz Hussain,Riaz Hussain,Muhammad Yasir Mehboob,Tahsin Gulzar,Asim Mansha,Nabeel Shahzad,Khurshid Ayub +8 more
TL;DR: The results of these analyses suggested that Zn decoration on B12P12 significantly favors CO2 gas adsorption, and a maximum charge separation is also noted when CO2 is adsorbed on the Zn–B 12P12 nanocages.
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Adsorption behavior of metformin drug on boron nitride fullerenes: Thermodynamics and DFT studies
TL;DR: In this article, a density functional theory (DFT) calculation was carried out for the adsorption behavior and detection of metformin on the exterior surfaces of pure and doped boron nitride (BN) fullerenes by using B3LYP-D and PW91-D functionals.
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Electronic and optical properties of 5-AVA-functionalized BN nanoclusters: a DFT study
TL;DR: In this paper, the authors carried out detailed density functional theory (DFT) and time-dependent DFT calculations upon 5-aminolevulinic acid-functionalized B12N12 and B16N16 nanoclusters with the B3LYP, B3PW91, and PBE methods.
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Carbon monoxide interactions with pure and doped B11XN12 (X = Mg, Ge, Ga) nano-clusters: a theoretical study
TL;DR: In this paper, a novel sensor for detecting the toxic gas compounds of CO using B11XN12 (X = Ge, Mg, and Ga) nano-clusters in terms of its energetic, geometric, and electronic structure using DFT calculations by the PBE-D method.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
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Helical microtubules of graphitic carbon
TL;DR: Iijima et al. as mentioned in this paper reported the preparation of a new type of finite carbon structure consisting of needle-like tubes, which were produced using an arc-discharge evaporation method similar to that used for fullerene synthesis.
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Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.