Metal-Metalloid Modified C Fullerene: A Dual Role in Drug Delivery and Sensing for Anticancer Chlormethine Explored through DFT and MD Simulations.

Spurred by the latest developments and growing utilization of zero-dimensional (0D) drug delivery and drug sensors, this investigation examines the possibilities of the 0D C fullerene for drug delivery and the detection of the anticancer drug chlormethine (CHL), the overabundance of which poses a significant threat to living organisms. This study employs density functional theory and ab initio molecular dynamics (AIMD) simulations (AIMD) to evaluate and gain insights into the interaction mechanisms between pristine C fullerene, metal-metalloid (MM)-modified C fullerene (with Al, Fe, and B), and the anticancer drug CHL. It is observed that in the gas phase, the CHL drug molecule adsorbs onto the fullerenes in the following order: B-C > Fe-C > Al-C > C.

Reversible hydrogen storage in YC MXene under the influence of functional groups (F, Cl, OH).

The hydrogen storage potential of the bare MXenes YC and terminated YCT, where T is O, OH, or F, were studied using density functional theory (DFT). Hydrogen adsorption and desorption behaviors are simulated by ab initio molecular dynamic simulations. The interaction of the H-molecules on the YC-family was investigated within the projected density of states.

Monolayer Penta-BeAs: A Promising 2D Materials for Toxic Gas Sensor with High Selectivity.

The discovery of novel materials with high gas sensing selectivity is a key driver of gas sensor technology. Based on the recently reported two-dimensional (2D) pentagonal BeP, we introduce penta-BeAs as a new member of the pentagonal family of materials for toxic gas sensors based on density functional theory (DFT). For electronic applications, a band structure calculation showed that penta-BeAs has indirect band gaps of 0.

Alternating current properties of bulk- and nanosheet-graphitic carbon nitride compacts at elevated temperatures.

The investigations of temperature-dependent electrical properties in graphitic carbon nitride (g-CN) have been largely performed at/below room temperature on devices commonly fabricated by vacuum techniques, leaving the gap to further explore its behaviors at high-temperature. We reported herein the temperature dependence (400 → 35 °C) of alternating current (AC) electrical properties in bulk- and nanosheet-g-CN compacts simply prepared by pelletizing the powder. The bulk sample was synthesized the direct heating of urea, and the subsequent HNO-assisted thermal exfoliation yielded the nanosheet counterpart.

The role of native point defects and donor impurities in the electrical properties of ZnSbO: a hybrid density-functional study.

The ceramic material zinc antimony oxide ZnSbO has promising electrical and magnetic properties, making it suitable for various applications such as electrochemical and energy storage. However, the effects of point defects and impurities on its electrical properties have never been revealed. Here, we employ hybrid density-functional calculations to investigate the energetics and electronic properties of native point defects and donor impurities in ZnSbO.

Ternary pentagonal BXN (X = C, Si, Ge, and Sn) sheets with high piezoelectricity.

The discovery of new and stable two-dimensional pentagonal materials with piezoelectric properties is essential for technological advancement. Inspired by recently reported piezoelectric materials -BCN and -BSiN, we proposed -BGeN and -BSnN as new members of the -family based on first-principles calculations. Comprehensive analyses indicated that both -BGeN and -BSnN are thermodynamically, dynamically, mechanically, and thermally stable.

Theoretically proposed stable polymorph of two-dimensional pentagonal β-PdPSe.

The theoretical discovery of new and stable 2D penta materials based on first-principles calculations has stimulated technological advances due to the anticipated exotic properties of such structures, which include the α and β phases of penta-NiPS. Inspired by the similarity between the theoretically proposed penta-NiPS and the experimentally synthesized (α phase) of penta-PdPSe, we propose herein the β phase of penta-PdPSe as a new penta-2D material. Comprehensive analyses indicated that β phase penta-PdPSe is thermodynamically, dynamically, mechanically, and thermally stable, similar to its NiPS analogue.

Effects of oxygen pressure on the morphology and surface energetics of β-PbO: insight from DFT calculations.

For over a century, lead dioxide (PbO) has been investigated in lead-acid batteries and extensively utilized in a variety of applications. Identifying the surface properties and equilibrium morphology of β-PbO (rutile phase) particles is mandatory for industrial utilization and surface engineering. Using density-functional calculations within the generalized gradient approximation revised for solids (PBEsol), we investigate a variety of surface properties of β-PbO.

Towards a new packing pattern of Li adsorption in two-dimensional pentagonal BCN.

Two-dimensional (2D) materials with a penta-atomic-configuration, such as penta-graphene and penta-BC, have received great attention as anodes in Li-ion batteries (LIBs). Recently, penta-BCN has been demonstrated to exhibit the highest theoretical capacity to date of 2183 mA h g, corresponding to the composition LiBCN. Herein, we study the layer-by-layer Li adsorption on penta-BCN by explicitly and comprehensively considering its structure.

Energetics and optical properties of carbon impurities in rutile TiO.

Titanium dioxide is one of the most promising materials for many applications such as photovoltaics and photocatalysis. Non-metal doping of TiO is widely used to improve the photoconversion efficiency by shifting the absorption edge from the UV to visible-light region. Here, we employ hybrid density-functional calculations to investigate the energetics and optical properties of carbon (C) impurities in rutile TiO.

Author Correction: Stacking stability of CN bilayer nanosheet.

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

Stacking stability of CN bilayer nanosheet.

In recent years, a 2D graphene-like sheet: monolayer CN was synthesized via a simple wet-chemical reaction. Here, we studied the stability and electronic properties of bilayer CN. According to a previous study, a bilayer may exist in one of three highly symmetric stacking configurations, namely as AA, AB and AB'-stacking.

Energetics of native defects in anatase TiO: a hybrid density functional study.

The energetics and electronic structures of native defects in anatase TiO are comprehensively studied using hybrid density functional calculations. We demonstrate that oxygen vacancies (V) and titanium interstitials (Ti) act as shallow donors, and can form at substantial concentrations, giving rise to free electrons with carrier densities from 10 to 10 cm under oxygen-rich and oxygen-poor conditions, respectively. The titanium vacancies (V), identified as deep acceptors and induced hole carriers, are incapable of fully compensating for the free electrons originating from the donor-type defects at any oxygen chemical potential.

Electronic properties of highly-active Ag3AsO4 photocatalyst and its band gap modulation: an insight from hybrid-density functional calculations.

The electronic structures of highly active Ag-based oxide photocatalysts Ag3AsO4 and Ag3PO4 are studied by hybrid-density functional calculations. It is revealed that Ag3AsO4 and Ag3PO4 are indirect band gap semiconductors. The Hartree-Fock mixing parameters are fitted for experimental band gaps of Ag3AsO4 (1.