相关论文: Accelerated atomistic simulation study on the stab…
We report equilibrium geometric structures of CuO2, CuO3, CuO6, and CuO clusters obtained by an all-electron linear combination of atomic orbitals scheme within the density-functional theory with generalized gradient approximation to…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Interatomic Coulombic Electron Capture (ICEC) is an environment-mediated process in which a free electron attaches to a species by transferring excess energy to a neighbor. While previous theoretical investigations assumed fixed nuclei,…
Recently low-temperature structural transition has been reported for complex cubic compounds Cd6M (M=Ca, Yb, Y, rare earth) and it is believed that the transition is due to orientational ordering of an atomic shell in the icosahedral…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
Pure carbon clusters have received considerable attention for a long time. However, fundamental questions such as what the smallest stable carbon cluster dication is remain unclear. Here, we investigated the stability and fragmentation…
Understanding interfacial thermal transport is essential for improving thermal management in high-speed power electronic devices, where the efficient removal of excess heat is a critical challenge. In this study, a machine learning…
Silicon carbide (SiC) is an important semiconductor material for fabricating power electronic devices that exhibit higher switch frequency, lower energy loss and substantial reduction both in size and weight in comparison with its Si-based…
Cubic silicon carbide is an excellent platform for integration of defect qubits into established wafer scale device architectures for quantum information and sensing applications, where divacancy qubit, that is similar to the negatively…
Accurate determination of transition states is central to an understanding of reaction kinetics. Double-endpoint methods where both initial and final states are specified, such as the climbing image nudged elastic band (CI-NEB), identify…
Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al-Si interphase boundaries as a prototype of metal-ceramic interfaces in composite materials. Some of the most…
In self-assembly processes, kinetic trapping effects often hinder the formation of thermodynamically stable ordered states. In a model of viral capsid assembly and in the phase transformation of a lattice gas, we show how simulations in a…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
The adiabatic self-consistent collective coordinate (ASCC) method is used to determine the optimum reaction path and to calculate the potential and the inertial functions of the reaction model. The properties of the inertial functions are…
Three-dimensional (3D) topological insulators (TIs) are known to carry 2D Dirac-like topological surface states in which spin-momentum locking prohibits backscattering. When thinned down to a few nanometers, the hybridization between the…
We present a simulation technique to evaluate the most important quantity for nucleation processes: the nucleation barrier, i.e. the free energy of formation of the critical cluster. The method is based on stabilizing a small cluster by…
We study the coupled atom-molecular quantized ring vortices of 87Rb Bose-Einstein Condensates (BEC) trapped in a rotating three dimensional (3D) anisotropic cylindrical trap both in time independent and time-dependent Gross-Pitaevskii…
To improve mobility of fabricated silicon metal-oxide-semiconductor (MOS) quantum devices, forming gas annealing is a common method used to mitigate the effects of disorder at the Si/SiO2 interface. However, the importance of activation…
Combining experimental observations of Quincke roller clusters with computer simulations and a stability analysis, we explore the formation and stability of two interlocked self-propelled dumbbells. For large self-propulsion and significant…
Three new single-atom-thick silicon-carbon stable systems have been found by using of SCED-LCAO and DFT methods. An important position, named bone position, is proposed in these structures. For SiC and Si1C9 system, the bone positions are…