R. Pucci

Electron density, Kohn–Sham frontier orbitals, and Fukui functions

In this note we shall show that the ground-state electron density \(\rho ({\mathbf r})\) is a functional of the highest occupied orbital in Kohn–Sham (Phys Rev 140:A1133, 1965, [1]) theory, \(\psi _{\mathrm {max}}\). The functionals \(\rho [\psi _{\mathrm {max}}]\) for an \((M+\delta )\)-electron system are resolved into three cases and connected to three Fukui functions defined by Parr and Yang (J Am Chem Soc, 106(14):4049, 1984, [2]).

Strain effect on the optical conductivity of graphene

Within the tight-binding approximation, we study the dependence of the electronic band structure and of the optical conductivity of a graphene single layer on the modulus and direction of applied uniaxial strain. While the Dirac-cone approximation, albeit with a deformed cone, is robust for sufficiently small strain, band dispersion linearity breaks down along a given direction, corresponding to the development of anisotropic massive low-energy excitations. We recover a linear behavior of the low-energy density of states, as long as the cone approximation holds, while a band gap opens for sufficiently intense strain, for almost all, generic strain directions. This may be interpreted in terms of an electronic topological transition, corresponding to a change in topology of the Fermi line, and to the merging of two inequivalent Dirac points as a function of strain. We propose that these features may be observed in the frequency dependence of the longitudinal-optical conductivity in the visible range, as a function of strain modulus and direction, as well as of field orientation.

Transport properties of graphene across strain-induced nonuniform velocity profiles

We consider the effect of uniaxial strain on ballistic transport in graphene, across single and multiple tunneling barriers. Specifically, we show that applied strain not only shifts the position of the Dirac points in reciprocal space, but also induces a deformation of the Dirac cones, and that both effects are of the same order on the applied strain intensity. We therefore study the deviations thereby induced on the angular dependence of the tunneling transmission across a single barrier, as well as on the conductivity and Fano factor across a single barrier and a superstructure of several, periodically repeated, such sharp barriers. Our model is generalized to the case of nonuniform barriers, where either the strain or the gate potential profiles may depend continuously on position. This should afford a more accurate description of realistic ‘origami’ nanodevices based on graphene, where ‘foldings’ are expected to involve several lattice spacings.

A new solution to the Anderson-Newns Hamiltonian of chemisorption

Abstract A new solution to the Anderson-Newns Hamiltonian of chemisorption is proposed by using the Green-function formalism and an adequate approximation to the adatom self-energy. The method has been checked in simple models. Our results give both the quasi-particle spectrum and the chemisorption energy with a high accuracy better than 99.9%.

Semiconductor-like structure of infinite linear polyacene

Abstract We investigate the Hartree-Fock ground state stability of linear polyacenes against spin-wave distortions. It is predicted that linear polyacenes with very many rings have an antiferromagnetic-like ground state and a semiconductor structure with a gap of about 1–2 eV.

Resonant modes in strain-induced graphene superlattices

We study tunneling across a strain-induced superlattice in graphene. In studying the effect of applied strain on the low-lying Dirac-like spectrum, both a shift of the Dirac points in reciprocal space, and a deformation of the Dirac cones is explicitly considered. The latter corresponds to an anisotropic, possibly non-uniform, Fermi velocity. Along with the modes with unit transmission usually found across a single barrier, we analytically find additional resonant modes when considering a periodic structure of several strain-induced barriers. We also study the band-like spectrum of bound states, as a function of conserved energy and transverse momentum. Such a strain-induced superlattice may thus effectively work as a mode filter for transport in graphene.

Dynamical polarization of graphene under strain

We study the dependence of the plasmon dispersion relation of graphene on applied uniaxial strain. Besides electron correlation at the RPA level, we also include local field effects specific for the honeycomb lattice. As a consequence of the two-band character of the electronic band structure, we find two distinct plasmon branches. We recover the square-root behavior of the low-energy branch, and find a nonmonotonic dependence of the strain-induced modification of its stiffness, as a function of the wavevector orientation with respect to applied strain.

Modeling vacancies and hydrogen impurities in graphene: A molecular point of view

Abstract We have followed a ‘molecular’ approach to study impurity effects in graphene. This is thought as the limiting case of an infinitely large cluster of benzene rings. Therefore, we study several carbon clusters, with increasing size, from phenalene, including three benzene rings, up to coronene 61, with 61 benzene rings. The impurities considered were a chemisorbed H atom, a vacancy, and a substitutional proton. We performed HF and UHF calculations using the STO-3G basis set. With increasing cluster size in the absence of impurities, we find a decreasing energy gap, here defined as the HOMO–LUMO difference. In the case of H chemisorption or a vacancy, the gap does not decrease appreciably, whereas it is substantially reduced in the case of a substitutional proton. The presence of an impurity invariably induces an increase of the density of states near the HOMO level. We find a zero mode only in the case of a substitutional proton. In agreement with experiments, we find that both the chemisorbed H, the substitutional proton, and the C atom near a vacancy acquire a magnetic moment. The relevance of graphene clusters for the design of novel electronic devices is also discussed.

Linear response correlation functions in strained graphene

After deriving a general correspondence between linear response correlation functions in graphene with and without applied uniaxial strain, we study the dependence on the strain modulus and direction of selected electronic properties, such as the plasmon dispersion relation, the optical conductivity, as well as the magnetic and electric susceptibilities. Specifically, we find that the dispersion of the recently predicted transverse plasmon mode exhibits an anisotropic deviation from linearity, thus facilitating its experimental detection in strained graphene samples.

Asymptotic form of first‐order density matrix for atoms and molecules

The asympototic form of the first‐order density matrix for atoms or molecules is considered.(AIP)