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Yang H.-C.,Hebei Normal University | Wang J.,Hebei Normal University | Liu Y.,Hebei Normal University | Liu Y.,National Key Laboratory for Materials Simulation and Design
Journal of Applied Physics | Year: 2014

The decoration of silicane using 16 different metal adatoms and the adsorption of small molecules are studied using first-principles calculations. Of the 16 metal adatoms, Li, Na, K, Ca, In, and Sc show a larger binding energy with silicane than their corresponding cohesive energy in the bulk, which suggests they can form 2D layers on the surface of silicane. The band analysis indicates that decoration with metal atoms can effectively tailor the electronic properties of silicane. The adsorption for hydrogen and carbon monoxide on Li-silicane system demonstrates that each Li atom can adsorb a maximum of five H2 or four CO molecules with the average adsorption energy of 0.18 and 0.23 eV/atom, respectively. The calculated results suggest that metal-silicane systems can provide more information for applications as hydrogen-storage or environment-protection materials. © 2014 AIP Publishing LLC. Source


Wang J.,Hebei Normal University | Wang J.,CAS Institute of Semiconductors | Liu Y.,Hebei Normal University | Liu Y.,National Key Laboratory for Materials Simulation and Design | Li Y.-C.,Hebei Normal University
Physics Letters, Section A: General, Atomic and Solid State Physics | Year: 2010

The configurations, stability, and electronic structure of AuSin (n = 1 - 16) clusters have been investigated within the framework of the density functional theory at the B3PW91/LanL2DZ and PW91/DNP levels. The results show that the Au atom begins to occupy the interior site for cages as small as Si11 and for Si12 the Au atom completely falls into the interior site forming Au@Si12 cage. A relatively large embedding energy and small HOMO-LUMO gap are also found for this Au@Si12 structure indicating enhanced chemical activity and good electronic transfer properties. All these make Au@Si12 attractive for cluster-assembled materials. © 2010 Elsevier B.V. All rights reserved. Source


Wang J.,Hebei Normal University | Wang J.,CAS Institute of Semiconductors | Zhao H.-Y.,Beijing Computational Science Research Center | Liu Y.,Hebei Normal University | Liu Y.,National Key Laboratory for Materials Simulation and Design
ChemPhysChem | Year: 2014

Similar to carbon-based graphene, fullerenes and carbon nano-tubes, boron atoms can form sheets, fullerenes, and nano-tubes. Here we investigate several of these novel boron structures all based on the boron double ring within the framework of density functional theory. The boron sheet is found to be metallic and flat in its ground state. The spherical boron cage containing 180 atoms is also stable and has I symmetry. Stable nanotubes are obtained by rolling up the boron sheet, and all are metallic. The hydrogen storage capacity of boron nano-structures is also explored, and it is found that Li-decorated boron sheets and nanotubes are potential candidates for hydrogen storage. For Li-decorated boron sheets, each Li atom can adsorb a maximum of 4H2 molecules with gd = 7.892 wt%. The hydrogen gravimetric density increases to gd= 12.309 wt% for the Li-decorated (0,6) boron nanotube. © 2014 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim. Source


Wang J.,Hebei Normal University | Wang J.,CAS Institute of Semiconductors | Ma H.-M.,Hebei Normal University | Liu Y.,Hebei Normal University | Liu Y.,National Key Laboratory for Materials Simulation and Design
Nanoscale | Year: 2016

An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a Th point group symmetry and a volleyball-like shape that we refer to below as "Volleyballene". Electronic structure analysis shows that the formation of delocalized π bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (∼1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable. © 2016 The Royal Society of Chemistry. Source


Zhang H.,Hebei Normal University | Zhang H.,Hebei University of Engineering | Wang J.,Hebei Normal University | Wang J.,CAS Institute of Semiconductors | And 3 more authors.
Physical Chemistry Chemical Physics | Year: 2015

A new class of Li-B sheets, along with the related nanotubes, with a Li2B5 primitive cell has been designed using first-principles density functional theory. The dynamical stability of the proposed structures was confirmed by calculation of the soft phonon modes, and the calculated electronic structures show that all are metallic. The application of both the sheets and nanotubes for hydrogen storage has been investigated and it has been found that both of them can adsorb two H2 molecules around each Li atom, with an average binding energy of 0.152-0.194 eV per H2, leading to a gravimetric density of 10.6 wt%. © the Owner Societies 2015. Source

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