Related papers: Bond-order correlation energies for small Si-conta…
A model for positron binding to polar molecules is considered by combining the dipole potential outside the molecule with a strongly repulsive core of a given radius. Using existing experimental data on binding energies leads to…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
An ab initio approach formulated under an entropy-inspired repartitioning of the electronic Hamiltonian is presented. This ansatz produces orbital eigenvalues each shifted by entropic contributions expressed as subsets of scaled pair…
Small organic molecules with a {\pi}-conjugated system that consists of only a few double or triple bonds can have significantly smaller optical excitation energies when equipped with donor- and acceptor groups, which raises the quantum…
We study the dynamic electrical response of a silicon-molecular monolayer-metal junctions and we observe two contributions in the admittance spectroscopy data. These contributions are related to dipolar relaxation and molecular organization…
Smalley and co-workers discovered that chemisorption reactivities of silicon clusters vary over three orders of magnitude as a function of cluster size. In particular, they found that \Si{33}, \Si{39}, and \Si{45} clusters are least…
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time…
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
Typical empirical bond-order potentials are short ranged and give ductile instead of brittle behavior for materials such as crystalline silicon or diamond. Screening functions can be used to increase the range of these potentials. We…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
Although (103) is a stable nominal orientation for both silicon and germanium, experimental observations revealed that in the case of silicon this surface remains disordered on an atomic scale even after careful annealing. We report here a…
We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…
We present a theory of optical absorption by interlayer excitons in a heterobilayer formed from transition metal dichalcogenides. The theory accounts for the presence of small relative rotations that produce a momentum shift between…
A first principles, excited state analysis is carried out to identify ways of producing silicon quantum dots with low excitonic reorganization energy. These focus on the general strategy of either reducing or constraining exciton-phonon…
We study the magnetic response due to neutral solitons induced by disorder in polymer materials. We account for interchain interactions, which, if sufficiently strong, result in a bond-ordered phase, in which the neutral solitons are bound…
Many-body correlation plays a crucial role in the low-energy positron-molecule scattering dynamics. In the present work, we have integrated a recent model correlation potential, developed by Swann and Gribakin, with the single-center…
Superconducting boron doped silicon is a promising material for integrated silicon quantum devices. In particular, its low electronic density and moderate disorder make it a suitable candidate for the fabrication of large inductances with…
Molecular electronics on silicon has distinct advantages over its metallic counterpart. We describe a theoretical formalism for transport through semiconductor-molecule heterostructures, combining a semi-empirical treatment of the bulk…
The isoelectronic series of Be, Ne and Si are investigated using a variational determination of the second-order density matrix. A semidefinite program was developed that exploits all rotational and spin symmetries in the atomic system. We…