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[Display omitted] • Sensing capability of aminated graphdiyne (GDY-NH 2) towards common environmental pollutants by using DFT. • GDY-NH 2 forms energetically stable complexes with acetamide, thioacetamide, benzamide, and thiobenzamide. • Adsorption of the analytes decreases the HOMO-LUMO E gap. • The analytes interact with GDY-NH 2 via non-covalent van der Waals forces. • Stability, QTAIM, NCI, FMOs, NBO, and DOS analyses are executed to evaluate the applicability of the sensing. The detection of common environmental pollutants through chemical sensors has received significant interest from the scientific community. Acetamide (AM), benzamide (BM), thioacetamide (TAM), and thiobenzamide (TBM) are hazardous chemicals to humans and can cause many diseases including cancer, chronic liver damage, and acute skin irritations. Recently, functionalized 2D carbon-based materials have been used extensively as chemical sensors. Functionalization of these materials introduces adsorption sites which facilitates the interactions with the analytes. In this study, the sensing capability of the recently synthesized aminated graphdiyne material (GDY-NH 2) is explored towards AM, BM, TAM, and TBM via density functional theory (DFT) calculations. The results revealed that GDY-NH 2 forms stable complexes with the considered analytes. The interaction energies are −10.64, −11.92, −11.19, and −13.28 kcal/mol for AM@GDY-NH 2 , BM@GDY-NH 2 , TAM@GDY-NH 2 , and TBM@GDY-NH 2 , respectively. Quantum theory of atoms in molecules (QTAIM) and non-covalent interaction (NCI) analyses revealed that the interaction between GDY-NH 2 and the analytes occurs mainly via weak non-covalent van der Waals forces. A decrease in the HOMO-LUMO energy gap after interaction corresponds to a change in conductivity of the material. Furthermore, to ensure that the analytes are properly released after the detection, the turnover time has been theoretically calculated. [ABSTRACT FROM AUTHOR]

Efficiency of pristine and halogens doped graphdiyne analogue (GDY-28) is theoretically investigated for application as anode material in sodium ion batteries (NIBs). In this scenario, density functional theory (DFT) calculations are implemented to study electrochemical properties of Na/X@GDY-28 and Na+/X@GDY-28 (X = F−, Cl− and Br−) complexes in the presence of carbon tetracholride solvent. Na and Na+ prefer to adsorb in the middle of GDY-28 nanoflake. The adsorption energy (E ad) of Na+ is stronger as compared to Na for both pristine and halides doped GDY-28, E ad of Na + on GDY-28 in Na+@GDY-28 is −661.90 kcal mol−1. However, the calculated Gibbs free energy and cell voltage of pristine GDY-28 nanoflake are −3.82 kcal mol−1 and 0.17, respectively. Adopting a strategy of doping halides on GDY-28 nanoflake considerably increased the Gibbs free energy, which resulted in the enhancement of cell voltage. The cell voltage of these systems is increased from 0.17 V (for pristine GDY-28) to 0.20 V–0.52 V (for X−@GDY-28 (X− = F−, Cl− and Br−)). A monotonic increase in cell voltage is noticed with increase in electronegativity of halide ion. The reason is strong binding of Na+ with more electronegative halide ion doped GDY-28 nanoflake. The highest ΔG (−12.00 kcal mol−1) and cell voltage (0.52 V) is reported for Na/F@GDY-28 complex in the presence of carbon tetracholride. • The adsorption of sodium and sodium cation on graphdiyne (GDY-28) nanoflake is studied for Na-ion battery applications. • Halides doped GDY-28 nanoflake with surface adsorption of sodium/sodium cation is further investigated for enhancement in electrochemical properties. • Highly improved Gibb free energy and cell voltage are obtained for Na/F@GDY-28 complex i. e. of −79.23 kcal mol−1and 3.44 V, respectively. [ABSTRACT FROM AUTHOR]

[Display omitted] • Alkali metal substituted diamantanes are investigated for NLO response. • Alkali metal substitution increases first hyperpolarizability (upto 36,328 a.u.). • HOMO-LUMO gap is significantly reduced to 1.64 eV a.u. for K@CH a complex. • A bathochromic shift (λ max = 600 nm) is observed in the absorption spectrum. • Frequency dependent hyperpolarizabilities suggest sensitivity towards radiations. Electronic properties, absorption spectra and nonlinear optical properties of alkali metal substituted diamantanes are presented. A significant reduction in HOMO-LUMO gap has been observed by alkali metal substitution. K@CH a has the lowest H-L gap of 1.64 eV as compared to 8.88 eV for pristine diamantane. A remarkable increase in the first hyperpolarizability (β o) has been observed due to the substitution of alkali metals. Among these structures, K substituted complexes show the largest first hyperpolarizability (25526–36328 a.u). This significant increase in the first hyperpolarizability (β o) is attributed to low crucial transition energy (ΔE). K@CH a has the lowest ΔE value (2.06 eV) which results in the highest β o value (36328 a.u.) for K@CH a. Furthermore, frequency-dependent hyperpolarizability calculations have been carried out using 1906 nm and 1340 nm frequencies for commonly used lasers. The values of dynamic hyperpolarizabilities are greater than those of static ones for the majority of the substituted systems. This suggests the application of the proposed complexes under different frequencies of incident radiations. The substitution of alkali metals leads to the shift in absorption from ultraviolet to the visible region. Bathochromic shifts in the absorption spectra are observed with an increase in the size of alkali metal atom ( λ max = 600 nm for K@CH a). This study provides an efficient approach to design high-performance NLO materials having extensive applications in the field of electronics and optoelectronics. [ABSTRACT FROM AUTHOR]