اشترك بالحزمة الذهبية واحصل على وصول غير محدود شمرا أكاديميا
تسجيل مستخدم جديدInteraction of a CO molecule with a Pt monatomic wire: electronic structure and ballistic conductance
345
0
0.0
(
0
)
تأليف
G. Sclauzero
اسأل ChatGPT حول البحث
ﻻ يوجد ملخص باللغة العربية
We carry out a first-principles density functional study of the interaction between a monatomic Pt wire and a CO molecule, comparing the energy of different adsorption configurations (bridge, on top, substitutional, and tilted bridge) and discussing the effects of spin-orbit (SO) coupling on the electronic structure and on the ballistic conductance of two of these systems (bridge and substitutional). We find that, when the wire is unstrained, the bridge configuration is energetically favored, while the substitutional geometry becomes possible only after the breaking of the Pt-Pt bond next to CO. The interaction can be described by a donation/back-donation process similar to that occurring when CO adsorbs on transition-metal surfaces, a picture which remains valid also in presence of SO coupling. The ballistic conductance of the (tipless) nanowire is not much reduced by the adsorption of the molecule on the bridge and on-top sites, but shows a significant drop in the substitutional case. The differences in the electronic structure due to the SO coupling influence the transmission only at energies far away from the Fermi level so that fully- and scalar-relativistic conductances do not differ significantly.
قيم البحث
اقرأ أيضاً
Recent experiments showed that the conductance of Pt nanocontacts and nanowires is measurably reduced by adsorption of CO. We present DFT calculations of the electronic structure and ballistic conductance of a Pt monoatomic chain and a CO molecule ad
sorbed in an on-top position. We find that the main electronic molecule-chain interaction occurs via the $5sigma$ and $2pi^{star}$ orbitals of the molecule, involved in a donation/back-donation process similar to that of CO on transition-metal surfaces. The ideal ballistic conductance of the monoatomic chain undergoes a moderate reduction by about 1.0 G_0 (from 4 G_0 to 3.1 G_0) upon adsorption of CO. By repeating all calculations with and without spin-orbit coupling, no substantial spin-orbit induced change emerges either in the chain-molecule interaction mechanism or in the conductance.
We have quantitatively studied the spin-orbit torque purely generated by the spin Hall effect in a wide range of temperatures by intensionally eliminating the Rashba spin-orbit torque using Pt/Co/Pt trilayers with asymmetric thicknesses of the top an
d bottom Pt layers. The vanishingly small contribution from the Rashba effect has been confirmed through the vector measurements of the current-induced effective fields. In order to precisely determine the value of the spin Hall torque, the complete cancelation of the spin Hall torque has been verified by fabricating symmetric Pt/Co/Pt structure on SiO2 and Gd3Ga5O12 (GGG) substrates. Despite of the complete cance- lation on the GGG substrate, the spin Hall torque cannot be completely canceled out even when the top and bottom Pt layers have same thicknesses on the SiO2 substrate, which suggests that Pt/Co/Pt trilayers on a GGG substrate is a suitable system for precise measurements of the spin Hall torque. The result of the vector measurements on Pt/Co/Pt/GGG from 300 to 10 K shows that the spin Hall torque is almost independent of temperature, which is quantitatively reproduced under the assumption of the temperature-independent spin Hall angle of Pt.
The influence of local oxidation in silicon nanowires on hole transport, and hence the effect of varying the oxidation state of silicon atoms at the wire surface, is studied using density functional theory in conjunction with a Greens function scatte
ring method. For silicon nanowires with growth direction along [110] and diameters of a few nanometers, it is found that the introduction of oxygen bridging and back bonds does not significantly degrade hole transport for voltages up to several hundred millivolts relative to the valence band edge. As a result, the mean free paths are comparable to or longer than the wire lengths envisioned for transistor and other nanoelectronics applications. Transport along [100]-oriented nanowires is less favorable, thus providing an advantage in terms of hole mobilities for [110] nanowire orientations, as preferentially produced in some growth methods.
The scattering-based approach for calculating the ballistic conductance of open quantum systems is generalized to deal with magnetic transition metals as described by ultrasoft pseudo-potentials. As an application we present quantum-mechanical conduc
tance calculations for monatomic Co and Ni nanowires with a magnetization reversal. We find that in both Co and Ni nanowires, at the Fermi energy, the conductance of $d$ electrons is blocked by a magnetization reversal, while the $s$ states (one per spin) are perfectly transmitted. $d$ electrons have a non-vanishing transmission in a small energy window below the Fermi level. Here, transmission is larger in Ni than in Co.
In this study we investigate the structural and chemical changes of monatomic CoO$_2$ chains grown self-organized on the Ir(100) surface [P. Ferstl et al., PRL 117, 2016, 046101] and on Pt(100) under reducing and oxidizing conditions. By a combinatio
n of quantitative low-energy electron diffraction, scanning tunnelling microscopy, and density functional theory we show that the cobalt oxide wires are completely reduced by H$_2$ at temperatures above 320 K and a 3x1 ordered Ir$_2$Co or Pt$_2$Co surface alloy is formed. Depending on temperature the surface alloy on Ir(100) is either hydrogen covered (T < 400 K) or clean and eventually undergoes an irreversible order-disorder transition at about 570 K. The Pt$_2$Co surface alloy disorders with the desorption of hydrogen, whereby Co submerges into subsurface sites. Vice versa, applying stronger oxidants than O$_2$ such as NO$_2$ leads to the formation of CoO3 chains on Ir(100) in a 3x1 superstructure. On Pt(100) such a CoO$_3$ phase could not be prepared so far, which however, is due to the UHV conditions of our experiments. As revealed by theory this phase will become stable in a regime of higher pressure. In general, the structures can be reversibly switched on both surfaces using the respective agents O$_2$, NO$_2$ and H$_2$.
سجل دخول لتتمكن من نشر تعليقات
التعليقات
جاري جلب التعليقات
سجل دخول لتتمكن من متابعة معايير البحث التي قمت باختيارها
