Ab initio calculations of the dynamical response of copper

The role of localized $d$-bands in the dynamical response of Cu is investigated, on the basis of {\em ab initio} pseudopotential calculations. The density-response function is evaluated in both the random-phase approximation (RPA) and a time-dependent local-density functional approximation (TDLDA). Our results indicate that in addition to providing a polarizable background which lowers the free-electron plasma frequency, d-electrons are responsible, at higher energies and small momenta, for a double-peak structure in the dynamical structure factor. These results are in agreement with the experimentally determined optical response of copper. We also analyze the dependence of dynamical scattering cross sections on the momentum transfer.Comment: 4 pages, 4 figures, to appear in Phys. Rev.

Discovering a misaligned CO outflow related to the red MSX source G034.5964-01.0292

The red MSX source G034.5964-01.0292 (MSXG34), catalogued as a massive YSO, was observed in molecular lines with the aim of discover and study molecular outflows. We mapped a region of 3'x3' centered at MSXG34 using the Atacama Submillimeter Telescope Experiment in the 12CO J=3-2 and HCO+ J=4-3 lines with an angular and spectral resolution of 22" and 0.11 km/s, respectively. Additionally, public 13CO J=1-0 and near-IR UKIDSS data obtained from the Galactic Ring Survey and the WFCAM Sciencie Archive, respectively, were analyzed. We found that the 12CO spectra towards the YSO present a self-absorption dip, as it is usual in star forming regions, and spectral wings evidencing outflow activity. The HCO+ was detected only towards the MSXG34 position at v_LSR ~ 14.2 km/s, in coincidence with the 12CO absorption dip and approximately with the velocity of previous ammonia observations. HCO+ and NH3 are known to be enhanced in molecular outflows. Analyzing the spectral wings of the 12CO line, we discovered misaligned red- and blue-shifted molecular outflows associated with MSXG34. The near-IR emission shows a cone-like shape nebulosity composed by two arc-like features related to the YSO, which can be due to a cavity cleared in the circumstellar material by a precessing jet. This can explain the misalignment in the molecular outflows. From the analysis of the 13CO J=1--0 data we suggest that the YSO is very likely related to a molecular clump ranging between 10 and 14 km/s. This suggests that MSXG34, with an associated central velocity of about 14 km/s, may be located in the background of this clump. Thus, the blue-shifted outflow is probably deflected by the interaction with dense gas along the line of sight.Comment: Accepted in A&A June 10, 201

Volume change of bulk metals and metal clusters due to spin-polarization

The stabilized jellium model (SJM) provides us a method to calculate the volume changes of different simple metals as a function of the spin polarization, $\zeta$, of the delocalized valence electrons. Our calculations show that for bulk metals, the equilibrium Wigner-Seitz (WS) radius, $\bar r_s(\zeta)$, is always a n increasing function of the polarization i.e., the volume of a bulk metal always increases as $\zeta$ increases, and the rate of increasing is higher for higher electron density metals. Using the SJM along with the local spin density approximation, we have also calculated the equilibrium WS radius, $\bar r_s(N,\zeta)$, of spherical jellium clusters, at which the pressure on the cluster with given numbers of total electrons, $N$, and their spin configuration $\zeta$ vanishes. Our calculations f or Cs, Na, and Al clusters show that $\bar r_s(N,\zeta)$ as a function of $\zeta$ behaves differently depending on whether $N$ corresponds to a closed-shell or an open-shell cluster. For a closed-shell cluster, it is an increasing function of $\zeta$ over the whole range $0\le\zeta\le 1$, whereas in open-shell clusters it has a decreasing behavior over the range $0\le\zeta\le\zeta_0$, where $\zeta_0$ is a polarization that the cluster has a configuration consistent with Hund's first rule. The resu lts show that for all neutral clusters with ground state spin configuration, $\zeta_0$, the inequality $\bar r_s(N,\zeta_0)\le\bar r_s(0)$ always holds (self-compression) but, at some polarization $\zeta_1>\zeta_0$, the inequality changes the direction (self-expansion). However, the inequality $\bar r_s(N,\zeta)\le\bar r_s(\zeta)$ always holds and the equality is achieved in the limit $N\to\infty$.Comment: 7 pages, RevTex, 10 figure

Time and energy-resolved two photon-photoemission of the Cu(100) and Cu(111) metal surfaces

We present calculations on energy- and time-resolved two-photon photoemission spectra of images states in Cu(100) and Cu(111) surfaces. The surface is modeled by a 1D effective potential and the states are propagated within a real-space, real-time method. To obtain the energy resolved spectra we employ a geometrical approach based on a subdivision of space into two regions. We treat electronic inelastic effects by taking into account the scattering rates calculated within a GW scheme. To get further insight into the decaying mechanism we have also studied the effect of the variation of the classical Hartree potential during the excitation. This effect turns out to be small.Comment: 11 pages, 7 figure

Studying the Molecular Ambient towards the Young Stellar Object EGO G35.04-0.47

We are performing a systematic study of the interstellar medium around extended green objects (EGOs), likely massive young stellar objects driving outflows. EGO G35.04-0.47 is located towards a dark cloud at the northern-west edge of an HII region. Recently, H2 jets were discovered towards this source, mainly towards its southwest, where the H2 1-0 S(1) emission peaks. Therefore, the source was catalogued as the Molecular Hydrogen emission-line object MHO 2429. In order to study the molecular ambient towards this star-forming site, we observed a region around the aforementioned EGO using the Atacama Submillimeter Telescope Experiment in the 12CO J=3--2, 13CO J=3--2, HCO+ J=4--3, and CS J=7--6 lines with an angular and spectral resolution of 22" and 0.11 km s-1, respectively. The observations revealed a molecular clump where the EGO is embedded at v_LSR ~ 51 km s-1, in coincidence with the velocity of a Class I 95 GHz methanol maser previously detected. Analyzing the 12CO line we discovered high velocity molecular gas in the range from 34 to 47 km s-1, most likely a blueshifted outflow driven by the EGO. The alignment and shape of this molecular structure coincide with those of the southwest lobe of MHO 2429 mainly between 46 and 47 km s-1, confirming that we are mapping its CO counterpart. Performing a SED analysis of EGO G35.04-0.47 we found that its central object should be an intermediate-mass young stellar object accreting mass at a rate similar to those found in some massive YSOs. We suggest that this source can become a massive YSO.Comment: accepted to be published in PASJ - 24 September 201