Magic Melters' Have Geometrical Origin

Recent experimental reports bring out extreme size sensitivity in the heat capacities of Gallium and Aluminum clusters. In the present work we report results of our extensive {\it ab initio} molecular dynamical simulations on Ga$_{30}$ and Ga$_{31}$, the pair which has shown rather dramatic size sensitivity. We trace the origin of this size sensitive heat capacities to the relative order in their respective ground state geometries. Such an effect of nature of the ground state on the characteristics of heat capacities is also seen in case of small Gallium and Sodium clusters indicating that the observed size sensitivity is a generic feature of small clusters.Comment: 4 pages, 6 figure

Finite Temperature Behavior of Small Silicon and Tin Clusters: An Ab Initio Molecular Dynamics Study

The finite temperature behavior of small Silicon (Si$_{10}$, Si$_{15}$, and Si$_{20}$) and Tin (Sn$_{10}$ and Sn$_{20}$) clusters is studied using isokinetic Born-Oppenheimer molecular dynamics. The lowest equilibrium structures of all the clusters are built upon a highly stable tricapped trigonal prism unit which is seen to play a crucial role in the finite temperature behavior of these clusters. Thermodynamics of small tin clusters (Sn$_{10}$ and Sn$_{20}$) is revisited in light of the recent experiments on tin clusters of sizes 18-21 [G. A. Breaux et. al. Phys. Rev. B {\bf 71} 073410 (2005)]. We have calculated heat capacities using multiple histogram technique for Si$_{10}$, Sn$_{10}$ and Si$_{15}$ clusters. Our calculated specific heat curves have a main peak around 2300 K and 2200 K for Si$_{10}$ and Sn$_{10}$ clusters respectively. However, various other melting indicators such as root mean square bond length fluctuations, mean square displacements show that diffusive motion of atoms within the cluster begins around 650 K. The finite temperature behavior of Si$_{10}$ and Sn$_{10}$ is dominated by isomerization and it is rather difficult to discern the temperature range for transition region. On the other hand, Si$_{15}$ does show a liquid like behavior over a short temperature range followed by the fragmentation observed around 1800 K. Finite temperature behavior of Si$_{20}$ and Sn$_{20}$ show that these clusters do not melt but fragment around 1200 K and 650 K respectively.Comment: 9 figure

Ab initio Molecular Dynamical Investigation of the Finite Temperature Behavior of the Tetrahedral Au19_{19} and Au20_{20} Clusters

Density functional molecular dynamics simulations have been carried out to understand the finite temperature behavior of Au$_{19}$ and Au$_{20}$ clusters. Au$_{20}$ has been reported to be a unique molecule having tetrahedral geometry, a large HOMO-LUMO energy gap and an atomic packing similar to that of the bulk gold (J. Li et al., Science, {\bf 299} 864, 2003). Our results show that the geometry of Au$_{19}$ is exactly identical to that of Au$_{20}$ with one missing corner atom (called as vacancy). Surprisingly, our calculated heat capacities for this nearly identical pair of gold cluster exhibit dramatic differences. Au$_{20}$ undergoes a clear and distinct solid like to liquid like transition with a sharp peak in the heat capacity curve around 770 K. On the other hand, Au$_{19}$ has a broad and flat heat capacity curve with continuous melting transition. This continuous melting transition turns out to be a consequence of a process involving series of atomic rearrangements along the surface to fill in the missing corner atom. This results in a restricted diffusive motion of atoms along the surface of Au$_{19}$ between 650 K to 900 K during which the shape of the ground state geometry is retained. In contrast, the tetrahedral structure of Au$_{20}$ is destroyed around 800 K, and the cluster is clearly in a liquid like state above 1000 K. Thus, this work clearly demonstrates that (i) the gold clusters exhibit size sensitive variations in the heat capacity curves and (ii) the broad and continuous melting transition in a cluster, a feature which has so far been attributed to the disorder or absence of symmetry in the system, can also be a consequence of a defect (absence of a cap atom) in the structure.Comment: 7 figure

Density functional investigation of the interaction of acetone with small gold clusters

The structural evolution of Aun (n = 2, 3, 5, 7, 9, and 13) clusters and the adsorption of organic molecules such as acetone, acetaldehyde, and diethyl ketone on these clusters are studied using a density functional method. The detailed study of the adsorption of acetone on the Aun clusters reveals two main points. (1) The acetone molecule interacts with one gold atom of the gold clusters via the carbonyl oxygen. (2) This interaction is mediated through back donation mainly from the spd-hybridized orbitals of the interacting gold atom to the oxygen atom of the acetone molecule. In addition, a hydrogen bond is observed between a hydrogen atom of the methyl group and another gold atom (not involved in the bonding with carbonyl oxygen). Interestingly, the authors notice that the geometries of Au9 and Au13 undergo a significant flattening due to the adsorption of an acetone molecule. They have also investigated the role of the alkyl chain attached to the carbonyl group in the adsorption process by analyzing the interaction of Au13 with acetaldehyde and diethyl ketone

Rotational analysis of the 0-0 band of the A <SUP>3</SUP>&#928;<SUB>inv</SUB>-X<SUP>3</SUP>&#928;<SUP>-</SUP> system of ND

The 0-0 band of the A 3&#928;inv-X 3&#8721;- system of ND was excited in an electrodeless microwave oscillator (2450 Mc./s.) discharge and photographed on a 6·6 meter concave grating spectrograph in the second order at a dispersion of 0·56 A/mm. Twenty-five out of the predicted twenty-seven branches have been identified in the rotational structure of the 0-0 band. From a rotational analysis, the following rotational constants have been determined: (i)X 3 &#8721; - state- B0&#8719;(cm.&#8722;1) D0&#8719;(cm.&#8722;1) (2&#955; + &#978;) (cm.&#8722;1) 8.7757 4.68 &#215; 10-4 &#8722;1.8356. (ii)A 3 &#8719; inv state - B0&#8719;(cm.&#8722;1) D0'(cm.-1) A(cm.-1) C0'(cm.-1) D2'(cm.&#8722;1) V00'(cm.&#8722;1) 8.7688 5.02 &#215; 10-4 -31.89 -1.40 +0.0118 29799.

Size--sensitive melting characteristics of gallium clusters: Comparison of Experiment and Theory for Ga17+_{17}{}^{+} and Ga20+_{20}{}^{+}

Experiments and simulations have been performed to examine the finite-temperature behavior of Ga$_{17}{}^{+}$ and Ga$_{20}{}^{+}$ clusters. Specific heats and average collision cross sections have been measured as a function of temperature, and the results compared to simulations performed using first principles Density--Functional Molecular--Dynamics. The experimental results show that while Ga$_{17}{}^{+}$ apparently undergoes a solid--liquid transition without a significant peak in the specific--heat, Ga$_{20}{}^{+}$ melts with a relatively sharp peak. Our analysis of the computational results indicate a strong correlation between the ground--state geometry and the finite--temperature behavior of the cluster. If the ground--state geometry is symmetric and "ordered" the cluster is found to have a distinct peak in the specific--heat. However, if the ground--state geometry is amorphous or "disordered" the cluster melts without a peak in the specific--heat.Comment: 6 figure

Emission spectrum of PrO

The bands of PrO at 8488.95 A and 7986.44 A of system I and at 7662.85 A of system III have been photographed on 6.6 meter concave grating spectrograph at a dispersion of 1.2 A/mm and their rotational structure analysed. They are assigned transitions from v'=0 and 1 levels of A2 &#916;5/2 and v'=0 level of B2 &#916;5/2 to a common v"=0 level of the ground, X2 &#928;3/2 state

The string model of the Cooper pair in the anisotropic superconductor

The analogy between the Cooper pair in high temperature superconductor and the quark-antiquark pair in quantum chromodynamics (QCD) is proposed. In QCD the nonlinear chromodynamical field between a quark and an antiquark is confined to a tube. So we assume that there is the strong interaction between phonons which can confine them to some tube too. This tube is described using the nonlinear Schr\"odinger equation. We show that it has an infinite spectrum of axially symmetric (string) solutions with negative finite linear energy density. The one-dimensional nonlinear Schr\"odinger equation has a finite spectrum (hence, it has a steady-state) which describes the Cooper pair squezeed between anisotropy planes in the superconductor. It is shown that in this model the transition temperature is approximately 45 K.Comment: final version, Latex, 9p, to be published in Phys. Rev.

A localised chlorophyll deficiency associated with male sterility in Nicotiana tabacum L.

This article does not have an abstract

Somatically Hypermutated Plasmodium-Specific IgM+ Memory B Cells Are Rapid, Plastic, Early Responders upon Malaria Rechallenge

SummaryHumoral immunity consists of pre-existing antibodies expressed by long-lived plasma cells and rapidly reactive memory B cells (MBC). Recent studies of MBC development and function after protein immunization have uncovered significant MBC heterogeneity. To clarify functional roles for distinct MBC subsets during malaria infection, we generated tetramers that identify Plasmodium-specific MBCs in both humans and mice. Long-lived murine Plasmodium-specific MBCs consisted of three populations: somatically hypermutated immunoglobulin M+ (IgM+) and IgG+ MBC subsets and an unmutated IgD+ MBC population. Rechallenge experiments revealed that high affinity, somatically hypermutated Plasmodium-specific IgM+ MBCs proliferated and gave rise to antibody-secreting cells that dominated the early secondary response to parasite rechallenge. IgM+ MBCs also gave rise to T cell-dependent IgM+ and IgG+B220+CD138+ plasmablasts or T cell-independent B220−CD138+ IgM+ plasma cells. Thus, even in competition with IgG+ MBCs, IgM+ MBCs are rapid, plastic, early responders to a secondary Plasmodium rechallenge and should be targeted by vaccine strategies