Tuning the thermal conductance of molecular junctions with interference effects

We present an \emph{ab initio} study of the role of interference effects in the thermal conductance of single-molecule junctions. To be precise, using a first-principles transport method based on density functional theory, we analyze the coherent phonon transport in single-molecule junctions based on several benzene and oligo-phenylene-ethynylene derivatives. We show that the thermal conductance of these junctions can be tuned via the inclusion of substituents, which induces destructive interference effects and results in a decrease of the thermal conductance with respect to the unmodified molecules. In particular, we demonstrate that these interference effects manifest as antiresonances in the phonon transmission, whose energy positions can be controlled by varying the mass of the substituents. Our work provides clear strategies for the heat management in molecular junctions and more generally in nanostructured metal-organic hybrid systems, which are important to determine, how these systems can function as efficient energy-conversion devices such as thermoelectric generators and refrigerators

Conductance of Atomic-Sized Lead Contacts in an Electrochemical Environment

Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and conductance histograms with sharply resolved, individual peaks. Charge transport calculations based on density functional theory (DFT) for various ideal Pb contact geometries are in good agreement with the experimental results. Depending on the atomic configuration, single-atom-wide contacts of one and the same metal yield very different conductance values.Comment: 5 pages, 4 figure

Subjective experience of episodic memory and metacognition: a neurodevelopmental approach.

Episodic retrieval is characterized by the subjective experience of remembering. This experience enables the co-ordination of memory retrieval processes and can be acted on metacognitively. In successful retrieval, the feeling of remembering may be accompanied by recall of important contextual information. On the other hand, when people fail (or struggle) to retrieve information, other feelings, thoughts, and information may come to mind. In this review, we examine the subjective and metacognitive basis of episodic memory function from a neurodevelopmental perspective, looking at recollection paradigms (such as source memory, and the report of recollective experience) and metacognitive paradigms such as the feeling of knowing). We start by considering healthy development, and provide a brief review of the development of episodic memory, with a particular focus on the ability of children to report first-person experiences of remembering. We then consider neurodevelopmental disorders (NDDs) such as amnesia acquired in infancy, autism, Williams syndrome, Down syndrome, or 22q11.2 deletion syndrome. This review shows that different episodic processes develop at different rates, and that across a broad set of different NDDs there are various types of episodic memory impairment, each with possibly a different character. This literature is in agreement with the idea that episodic memory is a multifaceted process

Thermal conductance of metallic atomic-size contacts: Phonon transport and Wiedemann-Franz law

Motivated by recent experiments [Science 355, 6330 (2017); Nat. Nanotechnol. 12, 430 (2017)], we present here an extensive theoretical analysis of the thermal conductance of atomic-size contacts made of three different metals, namely gold (Au), platinum (Pt) and aluminum (Al)

Theoretical study of the charge transport through C60-based single-molecule junctions

We present a theoretical study of the conductance and thermopower of single-molecule junctions based on C60 and C60-terminated molecules. We first analyze the transport properties of gold-C60-gold junctions and show that these junctions can be highly conductive (with conductances above 0.1G0, where G0 is the quantum of conductance). Moreover, we find that the thermopower in these junctions is negative due to the fact that the LUMO dominates the charge transport, and its magnitude can reach several tens of micro-V/K, depending on the contact geometry. On the other hand, we study the suitability of C60 as an anchoring group in single-molecule junctions. For this purpose, we analyze the transport through several dumbbell derivatives using C60 as anchors, and we compare the results with those obtained with thiol and amine groups. Our results show that the conductance of C60-terminated molecules is rather sensitive to the binding geometry. Moreover, the conductance of the molecules is typically reduced by the presence of the C60 anchors, which in turn makes the junctions more sensitive to the functionalization of the molecular core with appropriate side groups.Comment: 9 pages, 7 figure

Biology, fisheries and culture of tropical groupers and snappers

Groupers and snappers are important fishery resources of the tropics and subtropics, where their high values have caused most of their stocks to be heavily exploited, some even to the point of collapse. Trends towards heavy demand and decreasing natural supply, which are accelerating in several parts of the world, prompted various mariculture ventures. Focused research on biology and the population dynamics of groupers and snappers, and on their reproduction and growth under controlled condition will remain essential for dealing with the questions on how to better manage their fisheries. This volume of papers presents important scientific findings and views on these two important groups of fish.Percoid fisheries, Fishery biology, Fishery management, Conferences

Molecular dynamics study of the thermopower of Ag, Au, and Pt nanocontacts

Using molecular dynamics simulations of many junction stretching processes we analyze the thermopower of silver (Ag), gold (Au), and platinum (Pt) atomic contacts. In all cases we observe that the thermopower vanishes on average within the standard deviation and that its fluctuations increase for decreasing minimum cross-section of the junctions. However, we find a suppression of the fluctuations of the thermopower for the s-valent metals Ag and Au, when the conductance originates from a single, perfectly transmitting channel. Essential features of the experimental results for Au, Ag, and copper (Cu) of Ludoph and van Ruitenbeek [Phys. Rev. B 59, 12290 (1999)], as yet unaddressed by atomistic studies, can hence be explained by considering the atomic and electronic structure at the disordered narrowest constriction of the contacts. For the multivalent metal Pt our calculations predict the fluctuations of the thermopower to be larger by one order of magnitude as compared to Ag and Au, and suppressions of the fluctuations as a function of the conductance are absent.Comment: 13 pages, 10 figure

Length-dependent conductance and thermopower in single-molecule junctions of dithiolated oligophenylene derivatives

We study theoretically the length dependence of both conductance and thermopower in metal-molecule-metal junctions made up of dithiolated oligophenylenes contacted to gold electrodes. We find that while the conductance decays exponentially with increasing molecular length, the thermopower increases linearly as suggested by recent experiments. We also analyze how these transport properties can be tuned with methyl side groups. Our results can be explained by considering the level shifts due to their electron-donating character as well as the tilt-angle dependence of conductance and thermopower. Qualitative features of the substituent effects in our density-functional calculations are explained using a tight-binding model. In addition, we observe symmetry-related even-odd transmission channel degeneracies as a function of molecular length.Comment: 7 pages, 9 figures; submitted to Phys. Rev.

Conduction Channels of One-Atom Zinc Contacts

We have determined the transmission coefficients of atomic-sized Zn contacts using a new type of breakjunction which contains a whisker as a central bridge. We find that in the last conductance plateau the transport is unexpectedly dominated by a well-transmitting single conduction channel. We explain the experimental findings with the help of a tight-binding model which shows that in an one-atom Zn contact the current proceeds through the 4s and 4p orbitals of the central atom.Comment: revtex4, 5 pages, 5 figure