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Yu Yang

Publications and source records attributed to Yu Yang.

314 records · Page 18Linked to original sources
arXiv2011

Activated O2 dissociation and formation of oxide islands on the Be(0001) surface: Another atomistic model for metal oxidation

By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of the first oxygen molecule needs to overcome an energy barrier, while the subsequent oxygen molecules dissociate barrierlessly around the adsorption area. Consequently, oxide islands form on the metal surface, and grow up in a lateral way. We also discover that the firstly dissociated oxygen atoms are not so mobile on the Be(0001) surface, as on the Al(111) surface. Our atomistic model enlarges the knowledge on metal surface oxidations by perfectly explaining the initial stage during the surface oxidation of Be, and might be applicable to some other sp metal surfaces.

cond-mat.mtrl-sci↗
arXiv2011

s-d Electronic interactions induced H2 dissociation on the γ-U(100) surface and influences of niobium doping

The dissociation of hydrogen molecules on the γ-U(100) surface is systematically studied with the density functional theory method. Through potential energy surface calculations, we find that hydrogen molecules can dissociate without any barriers on the clean γ-U(100) surface. After careful electronic analysis, it is found that charge transfer between the hydrogen s and uranium d electronic states causes the dissociation, which is quite different from the dissociation of hydrogen molecules on other actinide metal surfaces. Considering that doping of 3d transition metal atoms can stabilize the αphase of U, we also study the influences of Nb-doping on the hydrogen dissociation process. We find that the 3d electronic states of Nb also take part in the hybridization with hydrogen s electronic states, which leads to the result that hydrogen molecules also dissociate without any energy barriers on the doped U surface. In addition, the free electronic energy lowers down more quickly for a hydrogen molecule approaching the doped U surface.

cond-mat.mtrl-sci↗
arXiv2011

Work Function of Single-wall Silicon Carbide Nanotube

Using first-principles calculations, we study the work function of single wall silicon carbide nanotube (SiCNT). The work function is found to be highly dependent on the tube chirality and diameter. It increases with decreasing the tube diameter. The work function of zigzag SiCNT is always larger than that of armchair SiCNT. We reveal that the difference between the work function of zigzag and armchair SiCNT comes from their different intrinsic electronic structures, for which the singly degenerate energy band above the Fermi level of zigzag SiCNT is specifically responsible. Our finding offers potential usages of SiCNT in field-emission devices.

cond-mat.mes-hall↗
arXiv2010

Quantum size effect on the dissociation of O2 molecules on ultrathin Pb(111) films

Using first-principles calculations, we systematically study the dissociation of O$_2$ molecules on different ultrathin Pb(111) films. Based on our previous work revealing the molecular adsorption precursor states for O$_2$, we further explore that why there are two nearly degenerate adsorption states on Pb(111) ultrathin films, but no precursor adsorption states exist at all on the Mg(0001) and Al(111) surfaces. And the reason is concluded to be the different surface electronic structures. For the O$_2$ dissociation, we consider both the reaction channels from gas-like and molecularly adsorbed O$_2$ molecules. We find that the energy barrier for O$_2$ dissociation from the molecular adsorption precursor states is always smaller than from O$_2$ gases. The most energetically favorable dissociation process is found to be the same on different Pb(111) films, and the energy barriers are found to be modulated by the quantum size effects of Pb(111) films.

cond-mat.mtrl-sci↗
arXiv2009

Activated molecular adsorption of CO on the Be (0001) surface: A density-functional theory study

Using first-principles calculations, we systematically study the adsorption behaviors of molecular CO on the Be (0001) surface. By calculating the potential energy surfaces, we find that CO molecularly adsorbs on the Be surface with small energy barriers. The most stable adsorption state is found to be the one at the surface fcc hollow site, and the one at the surface top site is the adsorption state that has the smallest energy barrier. Based on electronic structure analysis, we further reveal that during the molecular adsorption, the $5σ$ bonding and $2π$ antibonding orbitals of CO hybridize with $s$ and $p_z$ electronic states of Be, causing electrons to transfer from CO to Be.

cond-mat.mtrl-sci↗
arXiv2009

Atomic hydrogen adsorption and incipient hydrogenation of the Mg(0001) surface: A density-functional theory study

We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is systematically studied for a wide range of coverage and adsorption sites. In the coverage range $0<Θ<1.0, the most stable among all possible adsorption sites is the on-surface fcc site followed by the hcp site, and the binding energy increases with the coverage, thus indicating the higher stability of on-surface adsorption and a tendecy to the formation of H islands (clusters) when increasing the coverage within the region $0<Θ<1.0. The on-surface diffusion path energetics of atomic hydrogen, as well as the activation barriers for hydrogen penetration from the on-surface to the subsurface sites, are also presented at low coverage. At high coverage of $1.00<Θ<2.0, it is found that the coadsorption configuration with 1.0 monolayer of H's residing on the surface fcc sites and the remaining monolayer of H's occupying the subsurface tetra-I sites is most energetically favourable. The resultant H-Mg-H sandwich structure for this most stable coadsorption configuration displays similar spectral features to the bulk hydride MgH$_{2}$ in the density of states. The other properties of the H/Mg(0001) system, including the charge distribution, the lattice relaxation, the work function, and the electronic density of states, are also studied and discussed in detail. It is pointed out that the H-Mg chemical bonding during surface hydrogenation displays a mixed ionic/covalent character.

cond-mat.mtrl-sci↗
arXiv2008

Adsorption and dissociation of O$_{2}$ at Be(0001): First-principles prediction of an energy barrier on the adiabatic potential energy surface

The adsorption and dissociation of O$_{2}$ molecules at the Be(0001) surface is studied by using density-functional theory within the generalized gradient approximation and a supercell approach. The physi- and chemisorbed molecular precursor states are identified to be along the parallel and vertical channels, respectively. It is shown that the HH-Z (see the text for definition) channel is the most stable channel for the molecular chemisorption of O$_{2}$. The electronic and magnetic properties of this most stable chemisorbed molecular state are studied, which shows that the electrons transfer forth and back between the spin-resolved antibonding $π^{\ast}$ molecular orbitals and the surface Be $sp$ states. A distinct covalent weight in the molecule-metal bond is also shown. The dissociation of O$_{2}$ is determined by calculating the adiabatic potential energy surfaces, wherein the T-Y channel is found to be the most stable and favorable for the dissociative adsorption of O$_{2}$. Remarkably, we predict that unlike the other simple $sp$ metal surfaces such as Al(111) and Mg(0001), the \textit{adiabatic} dissociation process of O$_{2}$ at Be(0001) is an activated type with a sizeable energy barrier.

cond-mat.mtrl-sci↗