相关论文: Role of Functionalized Graphene Quantum Dots in Hy…

The production of multiple types of graphene, such as free standing, epitaxial graphene on silicon carbide and metals, graphene in solution, chemically grown graphene-like molecules, various graphene nanoribbons, and graphene oxide with…

Graphene quantum dots (GQDs) can exhibit a range of spectacular phenomena such as the Klein-tunneling-induced quasibound states1-6 and Berry-phase-tuned energy spectra7-15. According to previous studies, all these interesting quantum…

This article presents a design for the two-dimensional heterostructure (2DH) systems of graphane quantum dot array in graphane (GQD/Graphane), and silicene quantum dot array in silicane (SiQD/Silicane). A first-principles method was used to…

For the large and chemically diverse GMTKN55 benchmark suite, we have studied the performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure and hybrid GGA and meta-GGA…

The present study investigates the catalytic performance of a $hg-C_{3}N_{4}$ quantum dot aimed at enhancing electrochemical water splitting, using the first-principles density functional theory. The size of the considered quantum dot lies…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

Graphynes offer a chemically heterogeneous $sp/sp^{2}$ carbon framework with distinct electronic regimes and site-selective reactivity. Here, Density Functional Theory and Reactive Molecular Dynamics Simulations are combined to evaluate…

Zero dimensional graphene quantum dots (GQDs) exhibit interesting physical and chemical properties due to the edge effect and quantum confinement. As the number of carbon atoms in edge is more than on basal plane, GQDs are more reactive.…

Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…

The structure stability and electronic properties of edge carboxylated hexagonal and triangular graphene quantum dots are investigated by using density functional theory. The calculated binding energies show that the hexagonal clusters with…

Ab-initio calculations based on density functional theory (DFT) have been performed to study the optical properties of pure graphene and have been compared to that of individual boron (B), nitrogen (N) and BN co-doped graphene sheet. The…

We present a comprehensive and integrated model-independent ab initio study of the structural, cohesive, electronic, and optical properties of silicon quantum dots of various morphologies and sizes in the framework of all-electron static…

This work analyzes carrier transport, the relaxation of non-equilibrium charge, and the electronic structure of fluorinated graphene (FG) films with graphene quantum dots (GQDs). The FG films with GQDs were fabricated by means of chemical…

Carbon dots (CDs) are renowned for their bright and tunable photoluminescence (PL), stability, and biocompatibility, yet it remains challenging to link their heterogeneous structures to their spectroscopic properties. This study utilizes…

We analyse the electronic and optical properties of graphene quantum dots (GQD) using accurate \textit{ab initio} many-body $GW$ and Bethe-Salpeter calculations. We show that most pristine GQD, including structures with irregular shapes,…

Density Functional Theory (DFT) is a robust framework for modeling interacting many-body systems, including the equation of state (EoS) of dense matter. Many models, however, rely on energy functionals based on assumptions that have not…

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…

The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…

Boron-doped graphene was reported to be the best non-metal doped graphene electrocatalyst for the oxygen reduction reaction (ORR) working at an onset potential of 0.035 V [JACS 136 (2014) 4394]. In the present DFT study, intermediates and…

Currently, the fundamental factors that control the oxygen reduction reaction (ORR) activity of graphene itself, in particular the dependence of the ORR activity on the number of exposed edge sites remain elusive, mainly due to limited…