scispace - formally typeset
Search or ask a question
Author

Somnath Bhowmick

Bio: Somnath Bhowmick is an academic researcher from The Cyprus Institute. The author has contributed to research in topics: Density functional theory & Reaction rate constant. The author has an hindex of 7, co-authored 14 publications receiving 83 citations. Previous affiliations of Somnath Bhowmick include Indian Institute of Technology Guwahati & Aix-Marseille University.

Papers
More filters
Journal ArticleDOI
TL;DR: In this article, the feasibility of detecting diazomethane (CH2N2) in the gas phase by adsorption onto the exterior surface of inorganic-based X12O12 (where X can be Be, Mg, or Ca) nanocages is investigated using DFT.

29 citations

Journal ArticleDOI
TL;DR: In this article, the authors investigated the possibility of utilizing single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1, 2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule.
Abstract: We have investigated the possibility of utilizing various single-walled pristine and doped carbon nanotubes as adsorbents for the 1-chloro-1,2,2,2-tetrafluoroethane (HCFC-124) gaseous molecule. Three candidates, including pristine carbon nanotube (CNT), silicon carbide nanotube (SiCNT) and germanium-doped SiCNT (SiCGeNT) are identified and evaluated theoretically. The quantum simulations have been performed at the density functional theory (DFT) level with four different functionals (i.e., M06-2X, ωB97XD, CAM-B3LYP and B3LYP-D3) with a split-valence triple-zeta basis set (6-311G(d)). We found that adsorption on the SiCGeNT is most favourable, while that on the pristine CNT yields the lowest adsorption energy. Adsorption on these nanotubes is not accompanied by an active charge-transfer phenomenon; instead, it is driven by weak van der Waals forces. The HOMO–LUMO energy gaps drastically change when the dopant atom is added to the SiCNT, thereby improving their overall adsorption capability. Among all of the adsorbents investigated here, SiCGeNT shows the most favourable for designing effective HCFC-124 nanosensors.

22 citations

Journal ArticleDOI
TL;DR: In this article, density functional theory has been used to study the nature of the intermolecular interactions between the H2SiCl2 gas molecule with a single-walled pristine, Al-doped, and Gadoped boron nitride nanotubes to investigate their potential in gas-sensing applications.

21 citations

Journal ArticleDOI
TL;DR: In this article, the authors theoretically determined the possibility of adsorption of the gaseous CH2N2 molecule on the surface of X12Y12 nanocages, where X = B, Al, Ga and Y = N, P, As.
Abstract: In this paper, we have theoretically determined the possibility of adsorption of the gaseous CH2N2 molecule on the surface of X12Y12 nanocages, where X = B, Al, Ga and Y = N, P, As. The electronic ...

18 citations

Journal ArticleDOI
TL;DR: Aguado et al. as discussed by the authors analyzed the title reaction with ring polymer molecular dynamics (RPMD) and quasi-classical trajectory (QCT) methods over the full-dimensional global potential energy surface.
Abstract: The reaction between D+ and H2 plays an important role in astrochemistry at low temperatures and also serves as a prototype for a simple ion–molecule reaction. Its ground 1A′ state has a very small thermodynamic barrier (up to 1.8 × 10−2 eV) and the reaction proceeds through the formation of an intermediate complex lying within the potential well with a depth of at least 0.2 eV, thus representing a challenge for dynamical studies. In the present work, we analyze the title reaction within the temperature range of 20–100 K by means of ring polymer molecular dynamics (RPMD) and quasi-classical trajectory (QCT) methods over the full-dimensional global potential energy surface developed by Aguado et al. [A. Aguado, O. Roncero, C. Tablero, C. Sanz and M. Paniagua, J. Chem. Phys., 2000, 112, 1240]. The computed thermal RPMD and QCT rate coefficients are found to be almost independent of temperature and fall within the range of 1.34–2.01 × 10−9 cm3 s−1. They are also in very good agreement with previous time-independent quantum mechanical and statistical quantum method calculations. Furthermore, we observe that the choice of asymptotic separation distance between the reactants can markedly alter the rate coefficient in the low temperature regime (20–50 K). Therefore it is of utmost importance to correctly assign the value of this parameter for dynamical studies, particularly at very low temperatures of astrochemical importance. We finally conclude that the experimental rate measurements for the title reaction are highly desirable in future.

17 citations


Cited by
More filters
01 Jan 2009
TL;DR: Palmieri et al. as mentioned in this paper proposed a new potential energy surface for the title reaction using the full configuration interaction method and an extended basis set, which is based on an earlier paper where calculations had been made at MRCI level including all single and double excitations from the CASSCF space.
Abstract: A new potential energy surface is proposed for the title reaction. Calculations have been carried out using the full configuration interaction method and an extended basis set. The selection of geometries is based on an earlier paper [P. Palmieri et al., Mol. Phys. 98 (2000) 1835], where calculations had been made at MRCI level including all single and double excitations from the CASSCF space. Care was taken in blending the long-range two-body interactions with the short-range three-body contributions, specifically described in a hyperspherical reference frame. A many-body expansion fit is presented, with rootmean-square deviation 6 meV, adequate for further investigations of the dynamics.

38 citations

Journal ArticleDOI
TL;DR: In this paper , a theoretical study was conducted to evaluate the efficiency of fullerene C60 and its metal functionalized nano clusters as a sensor for hydroxyurea (HXU).
Abstract: Abstract This theoretical study was conducted to evaluate the efficiency of fullerene C60 and its metal functionalized nano clusters (C59Au, C59Hf, C59Ag and C59Ir) as a sensor for hydroxyurea (HXU). The various conclusions concerning the adsorption and sensing properties of the studied nano surfaces were achieved using density functional theory (DFT) at the M062X-D3/gen/LanL2DZ/def2svp level of theory. Among the nano clusters studied for this interaction, analysis of the HOMO–LUMO energy differences (Eg) showed that HXU@C59Hg (H2) reflects the least energy gap of 3.042 eV, indicating its greater reactivity, sensitivity and conductivity. Also, the adsorption phenomenon in this current study is best described as chemisorptions owing to the negative adsorption enthalpies observed. Thus, the adsorption energy (EAd) follows an increasing pattern of: HXU@C60 (C1) (−0.218 eV) < HXU@C59Ir (I1) (−1.361 eV) < HXU@C59Au (A1) (−1.986 eV) < HXU@C59Hf (H1) (−2.640 eV) < HXU@C59Hg (H2) (−3.347 eV). Least Eg, highest EAd and non-covalent nature of interaction attributed to C59Hg surface are sufficient to show that, among all studied surfaces, C59Hg surface emerged as the most suitable adsorbent for the adsorption of HXU. Hence, it can be used in modeling future adsorbent material for hydroxyurea.

32 citations

Journal ArticleDOI
TL;DR: In this paper , the use of boron nitride nanosheets (BNNS) and its aluminum and gallium doped derivatives as sensors for dichlorosilane (C 3 H 7 NO 3 ) gas molecule was studied by employing the B3LYP-D3 model with the 6-311G(d) basis set as well as the PBE0, ωB97XD, and M06-2X functionals.

31 citations

Journal ArticleDOI
TL;DR: In this article, the adsorption of alkali and alkaline earth ions onto the exterior surface of inorganic nanocages X12Y12 (X = B, Al, Ga and Y = N, P, As) was investigated by using the density functional theory.

25 citations