scholarly journals Structure and Stability of B10N14: Cages, Sheets, and Rings

2019 ◽  
Vol 2019 ◽  
pp. 1-5
Author(s):  
Melanie Walker ◽  
Kelvin Jones ◽  
DaiQuan Noble ◽  
Marquavias Walker ◽  
Douglas L. Strout
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Three Dimensional ◽  
Basis Sets ◽  
Molecular Forms ◽  
Two Dimensional ◽  
Functional Theory ◽  
Structure And Stability

Boron nitride is a material similar to carbon in its ability to adopt numerous molecular forms, including two-dimensional sheets and three-dimensional cages and nanotubes. Boron nitride single molecules, such as B12N12, have isomeric forms that include rings and sheets, as well as cage forms analogous and isoelectronic to the carbon fullerenes. Such cages tend to be composed of squares and hexagons to allow perfect alternation of boron and nitrogen atoms, which is possible because of the 1 : 1 ratio of boron-to-nitrogen atoms. What about molecules in which this 1 : 1 ratio does not apply? In the current study, theoretical calculations are carried out on molecules of B10N14 to determine energetically favorable isomers. Density functional theory is used in conjunction with Dunning basis sets. Cage, sheet, and ring isomers are considered. Energetic trends are calculated and discussed, in comparison to comparable studies on B12N12.

scholarly journals Experimental and Density Functional Theory Characteristics of Ibrutinib, a Bruton’s Kinase Inhibitor Approved for Leukemia Treatment

2021 ◽  
Vol 2021 ◽  
pp. 1-8
Author(s):  
Ali I. Ismail
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Kinase Inhibitor ◽  
Theoretical Calculations ◽  
Dft Method ◽  
Vibrational Frequencies ◽  
Basis Sets ◽  
Electronic Transitions ◽  
Functional Theory ◽  
Leukemia Treatment

Ibrutinib, a Bruton’s tyrosine kinase that plays an essential role in the B-cell development and cancer cells, has been recently approved to treat chronic, lymphocytic, and other types of leukemia. This study focused on investigating ibrutinib by its electronic transitions, vibrational frequencies, and electrospray mass spectra. The experimental peaks for electronic spectrum were found at 248.0 and 281.0 nm, whereas the νC = 0 stretching frequency was found at 1652.4 and 1639.19 cm−1. These experimental properties were compared with the corresponding theoretical calculations in which density functional theory was applied. The optimized structure was obtained with the calculations using a hybrid function (B3LYP) and high-level basis sets [6-311G++(d,p)]. Most of the calculated vibrational frequencies showed a relatively good agreement with the experimental ones. The electronic transitions of ibrutinib calculated using time-dependent DFT method were performed at two different solvation methods: PCM and SMD. The mass spectrum of ibrutinib, its fragments, and its isotopic pattern agreed well with the expected spectra.

Correlation between bowl-inversion energy and bowl depth in substituted sumanenes

2014 ◽  
Vol 86 (5) ◽  
pp. 747-753 ◽  
Author(s):  
Binod Babu Shrestha ◽  
Sangita Karanjit ◽  
Shuhei Higashibayashi ◽  
Hidehiro Sakurai
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Energy Diagram ◽  
Exchange Spectroscopy ◽  
Potential Energy Diagram ◽  
Double Well Potential

AbstractThe correlation between the bowl-inversion energy and the bowl depth for sumanenes monosubstituted with an iodo, formyl, or nitro group was investigated experimentally and by theoretical calculations. The bowl-inversion energies of the substituted sumanenes were determined experimentally by two-dimensional NMR exchange spectroscopy measurements. Various density functional theory methods were examined for the calculation of the structure and the bowl-inversion energy of sumanene, and it was found that PBE0, ωB97XD, and M06-2X gave better fits of the experimental value than did B3LYP. The experimental value was well reproduced at these levels of theory. The bowl structures and bowl-inversion energies of monosubstituted sumanenes were therefore calculated at the ωB97XD/6-311+G(d,p) level of theory. In both the experiments and the calculations, the correlation followed the equation ΔE = acos4 θ, where a is a coefficient, ΔE is the bowl-inversion energy, and cos θ is the normalized bowl depth, indicating that the bowl inversion follows a double-well potential energy diagram.

scholarly journals A comparative study of AumRhn (4 ≤ m + n ≤ 6) clusters in the gas phase versus those deposited on (100) MgO

2016 ◽  
Vol 18 (32) ◽  
pp. 22122-22128 ◽  
Author(s):  
Fernando Buendía ◽  
Jorge A. Vargas ◽  
Marcela R. Beltrán ◽  
Jack B. A. Davis ◽  
Roy L. Johnston
Keyword(s):  
Genetic Algorithm ◽  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Energy Surface ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Functional Theory ◽  
Phase Versus ◽  
Combined Use

The combined use of a genetic algorithm and Density Functional Theory (DFT) calculations allows us to explore the potential energy surface. Our results show interesting effects on the geometries of the clusters on deposition. Two-dimensional clusters in the gas phase become three-dimensional and vice versa.

scholarly journals Electronic and excitonic properties of two-dimensional and bulk InN crystals

RSC Advances ◽  
2017 ◽  
Vol 7 (67) ◽  
pp. 42455-42461 ◽  
Author(s):  
Dan Liang ◽  
Ruge Quhe ◽  
Yingjie Chen ◽  
Liyuan Wu ◽  
Qian Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Three Dimensional ◽  
Optoelectronic Properties ◽  
Two Dimensional ◽  
Functional Theory ◽  
Excitonic Properties ◽  
Structural And Optoelectronic Properties

Motivated by potential extensive applications in nanoelectronics devices, we calculate structural and optoelectronic properties of two-dimensional InN as well as its three-dimensional counterparts by using density functional theory.

scholarly journals Structure and stability of two dimensional phosphorene with O or NH functionalization

RSC Advances ◽  
2014 ◽  
Vol 4 (89) ◽  
pp. 48017-48021 ◽  
Author(s):  
Jun Dai ◽  
Xiao Cheng Zeng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Functional Theory ◽  
Structure And Stability ◽  
Single Side ◽  
The Stability

We investigate the stability and electronic properties of oxy- (O) or imine- (NH) functionalized monolayer phosphorene with either single-side or double-side functionalization based on density-functional theory calculations.

Three-dimensional auxetic properties in group V–VI binary monolayer crystals X3M2 (X = S, Se; M = N, P, As)

2019 ◽  
Vol 21 (11) ◽  
pp. 5916-5924 ◽  
Author(s):  
Yan Chen ◽  
Xiangbiao Liao ◽  
Xiaoyang Shi ◽  
Hang Xiao ◽  
Yilun Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Three Dimensional ◽  
Two Dimensional ◽  
Mechanical Behaviors ◽  
Functional Theory ◽  
Group V

The mechanical behaviors of a series of two-dimensional (2-D) crystals X3M2 (X = S, Se; M = N, P, As) are explored through density functional theory (DFT) calculations.

Formation and properties of iodine- and acetonitrile-functionalized two-dimensional Si materials: a Density Functional Theory study

2021 ◽  
Author(s):  
Dimitrios Kaltsas ◽  
Panagiotis Pappas ◽  
Leonidas Tsetseris
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
2D Materials ◽  
Three Dimensional ◽  
Density Functional Theory Calculations ◽  
Two Dimensional ◽  
Robust Methods ◽  
Density Functional Theory Study ◽  
Functional Theory

Topotactic transformations of suitable layered three-dimensional precursors are among the most robust methods to prepare two-dimensional (2D) materials based on silicon or germanium. Here we use Density Functional Theory calculations...

Line defects and induced doping effects in graphene, hexagonal boron nitride and hybrid BNC

2014 ◽  
Vol 16 (39) ◽  
pp. 21473-21485 ◽  
Author(s):  
Narjes Ansari ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Boron Nitride ◽  
Electronic Properties ◽  
Atomic Structure ◽  
Density Functional ◽  
Hexagonal Boron Nitride ◽  
Two Dimensional ◽  
Functional Theory ◽  
Doping Effects ◽  
Line Defects

Effects on the atomic structure and electronic properties of two-dimensional graphene (G) and h-BN sheets related to the coexistence of dopants and defects are investigated by using density functional theory based methods.

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