arXiv subjects

Nicholas Clark

Publications and source records attributed to Nicholas Clark.

22 records · Page 2Linked to original sources

arXiv2022

ExoMol line lists -- {XLVI}: Empirical rovibronic spectra of silicon mononitrate (SiN) covering the 6 lowest electronic states and 4 isotopologues

Silicon mononitride ($^{28}$Si$^{14}$N, $^{29}$Si$^{14}$N, $^{30}$Si$^{14}$N, $^{28}$Si$^{15}$N) line lists covering infrared, visible and ultraviolet regions are presented. The \name\ line lists produced by ExoMol include rovibronic transitions between six electronic states: \XS, \AS, \BS, \DS, \asi, \bsi. The \ai\ potential energy and coupling curves, computed at the multireference configuration interaction (MRCI/aug-cc-pVQZ) level of theory, are refined for the observed states by fitting their analytical representations to 1052 experimentally derived SiN energy levels determined from rovibronic bands belonging to the $X$--$X$, $A$--$X$ and $B$--$X$ electronic systems through the MARVEL procedure. The SiNful line lists are compared to previously observed spectra, recorded and calculated lifetimes, and previously calculated partition functions. SiNful is available via the \url{www.exomol.com} database.

astro-ph.EP↗

arXiv2022

Tracking single atoms in a liquid environment

The chemical behaviour of single metal atoms largely depends on the local coordination environment, including interactions with the substrate and with the surrounding gas or liquid. However, the key instrumentation for studying such systems at the atomic scale generally requires high vacuum conditions, limiting the degree to which the aforementioned environmental parameters can be investigated. Here we develop a new platform for transmission electron microscopy investigation of single metal atoms in liquids and study the dynamic behaviour of individual platinum atoms on the surface of a single layer MoS2 crystal in water. To achieve the record single atom resolution, we introduce a double liquid cell based on a 2D material heterostructure, which allows us to submerge an atomically thin membrane with liquid on both sides while maintaining the total specimen thickness of only ~ 70 nm. By comparison with an identical specimen imaged under high vacuum conditions, we reveal drastic differences in the single atom resting sites and atomic hopping behaviour, demonstrating that in situ imaging conditions are essential to gain complete understanding of the chemical activity of individual atoms. These findings pave the way for in situ liquid imaging of chemical processes with single atom precision.

cond-mat.mtrl-sci↗

arXiv2021

Empirical Decision Rules for Improving the Uncertainty Reporting of Small Sample System Usability Scale Scores

The System Usability Scale (SUS) is a short, survey-based approach used to determine the usability of a system from an end user perspective once a prototype is available for assessment. Individual scores are gathered using a 10-question survey with the survey results reported in terms of central tendency (sample mean) as an estimate of the system's usability (the SUS study score), and confidence intervals on the sample mean are used to communicate uncertainty levels associated with this point estimate. When the number of individuals surveyed is large, the SUS study scores and accompanying confidence intervals relying upon the central limit theorem for support are appropriate. However, when only a small number of users are surveyed, reliance on the central limit theorem falls short, resulting in confidence intervals that suffer from parameter bound violations and interval widths that confound mappings to adjective and other constructed scales. These shortcomings are especially pronounced when the underlying SUS score data is skewed, as it is in many instances. This paper introduces an empirically-based remedy for such small-sample circumstances, proposing a set of decision rules that leverage either an extended bias-corrected accelerated (BCa) bootstrap confidence interval or an empirical Bayesian credibility interval about the sample mean to restore and bolster subsequent confidence interval accuracy. Data from historical SUS assessments are used to highlight shortfalls in current practices and to demonstrate the improvements these alternate approaches offer while remaining statistically defensible. A freely available, online application is introduced and discussed that automates SUS analysis under these decision rules, thereby assisting usability practitioners in adopting the advocated approaches.

stat.ME↗

arXiv2020

Atomic reconstruction in twisted bilayers of transition metal dichalcogenides

Van der Waals heterostructures form a massive interdisciplinary research field, fueled by the rich material science opportunities presented by layer assembly of artificial solids with controlled composition, order and relative rotation of adjacent atomic planes. Here we use atomic resolution transmission electron microscopy and multiscale modeling to show that the lattice of MoS$_2$ and WS$_2$ bilayers twisted to a small angle, $θ<3^{\circ}$, reconstructs into energetically favorable stacking domains separated by a network of stacking faults. For crystal alignments close to 3R stacking, a tessellated pattern of mirror reflected triangular 3R domains emerges, separated by a network of partial dislocations which persist to the smallest twist angles. Scanning tunneling measurements show that the electronic properties of those 3R domains appear qualitatively different from 2H TMDs, featuring layer-polarized conduction band states caused by lack of both inversion and mirror symmetry. In contrast, for alignments close to 2H stacking, stable 2H domains dominate, with nuclei of an earlier unnoticed metastable phase limited to $\sim$ 5nm in size. This appears as a kagome-like pattern at $θ\sim 1^{\circ}$, transitioning at $θ\rightarrow 0$ to a hexagonal array of screw dislocations separating large-area 2H domains.

cond-mat.mes-hall↗