Browsing by Author Jia, Yu

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TitleAuthor(s)Issue Date
 
Atomistic view of thin Ni/Ni<inf>3</inf>Al (0 0 1) under uniaxial tension of twist grain boundaries
Journal:RSC Advances
Liu, ChengyanWang, FeiYuan, PengfeiGuo, ZhengxiaoYu, JinguiJia, Yu
2014
 
Band gap scaling laws in group IV nanotubes
Journal:Nanotechnology
Wang, ChongzeFu, XiaonanGuo, YangyangGuo, ZhengxiaoXia, CongxinJia, Yu
2017
 
Dehydrogenation mechanisms of Ca(NH<inf>2</inf>BH<inf>3</inf>)<inf>2</inf>: The less the charge transfer, the lower the barrier
Journal:International Journal of Hydrogen Energy
Yuan, Peng FeiWang, FeiSun, QiangJia, YuGuo, Z. X.
2013
 
Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide
Journal:Chinese Physics B
Wang, Zhan YuZhou, Yan LiWang, Xue QingWang, FeiSun, QiangGuo, Zheng XiaoJia, Yu
2015
 
First-principles calculations on the role of ni-doping in Cu<inf>n</inf>clusters: From geometric and electronic structures to chemical activities towards CO<inf>2</inf>
Journal:Physics Letters, Section A: General, Atomic and Solid State Physics
Han, S. L.Xue, XinlianNie, X. C.Zhai, H.Wang, F.Sun, Q.Jia, YuLi, S. F.Guo, Z. X.
2010
 
First-principles investigation of negative thermal expansion in II-VI semiconductors
Journal:Materials Chemistry and Physics
Wang, LeiYuan, Peng FeiWang, FeiSun, QiangGuo, Zheng XiaoLiang, Er JunJia, Yu
2014
 
First-principles study of tetragonal PbTiO<inf>3</inf>: Phonon and thermal expansion
Journal:Materials Research Bulletin
Wang, LeiYuan, PengfeiWang, FeiLiang, ErjunSun, QiangGuo, ZhengxiaoJia, Yu
2014
 
Hcp metal nanoclusters with hexagonal A-A bilayer stacking stabilized by enhanced covalent bonding
Journal:Physical Review B (Condensed Matter and Materials Physics)
Li, S. F.Li, HaishengXue, XinlianJia, YuGuo, Z. X.Zhang, ZhenyuGong, X. G.
2010
 
High inertness of W@Si<inf>12</inf> cluster toward O<inf>2</inf> molecule
Journal:Physics Letters, Section A: General, Atomic and Solid State Physics
Li, S. F.Xue, XinlianZhai, HaoNie, XinchuangWang, FeiSun, Q.Jia, YuGuo, Z. X.Shevlin, S. A.
2012
 
Interplay between the spin-selection rule and frontier orbital theory in O<inf>2</inf> activation and CO oxidation by single-atom-sized catalysts on TiO<inf>2</inf>(110)
Journal:Physical Chemistry Chemical Physics
Li, ShunfangZhao, XingjuShi, JinleiJia, YuGuo, ZhengxiaoCho, Jun HyungGao, YanfeiZhang, Zhenyu
2016
 
Intriguing structures and magic sizes of heavy noble metal nanoclusters around size 55 governed by relativistic effect and covalent bonding
Journal:Journal of Chemical Physics
Zhao, X. J.Xue, X. L.Guo, Z. X.Jia, YuLi, S. F.Zhang, ZhenyuGao, Y. F.
2015
 
Intrinsic spin dependent and ferromagnetic stability on edge saturated zigzag graphene-like carbon-nitride nanoribbons
Journal:Applied Physics Letters
Zhang, ShuaiLi, ChongLi, S. F.Sun, Q.Guo, Z. X.Jia, Yu
2014
 
Negative thermal expansion correlated with polyhedral movements and distortions in orthorhombic Y<inf>2</inf>Mo<inf>3</inf>O<inf>12</inf>
Journal:Materials Research Bulletin
Wang, LeiWang, FeiYuan, Peng FeiSun, QiangLiang, Er JunJia, YuGuo, Zheng Xiao
2013
 
Negative thermal expansion in TiF<inf>3</inf> from the first-principles prediction
Journal:Physics Letters, Section A: General, Atomic and Solid State Physics
Wang, LeiYuan, Peng FeiWang, FeiSun, QiangLiang, Er JunJia, YuGuo, Zheng Xiao
2014
 
Role of Ag-doping in small transition metal clusters from first-principles simulations
Journal:Journal of Chemical Physics
Li, S. F.Shao, ZelunHan, ShuliXue, XinlianWang, F.Sun, Q.Jia, YuGuo, Z. X.
2009
 
Role of charge transfer in dehydrogenation of M(NH<inf>2</inf>BH<inf>3</inf>)<inf>2</inf> (M = Mg, Sr)
Journal:Journal of Physical Chemistry C
Yuan, Peng FeiSun, QiangJia, YuGuo, Z. X.
2014
 
Structural and reaction pathway analyses of Mg(BH<inf>4</inf>)<inf>2</inf>·2NH<inf>3</inf> for hydrogen storage: A first-principles study
Journal:International Journal of Hydrogen Energy
Yuan, Peng FeiWang, FeiSun, QiangJia, YuGuo, Z. X.
2013
 
Structural, energetic and thermodynamic analyses of Ca(BH<inf>4</inf>)<inf>2</inf>·2NH<inf>3</inf> from first principles calculations
Journal:Journal of Solid State Chemistry
Yuan, Peng FeiWang, FeiSun, QiangJia, YuGuo, Zheng Xiao
2012
 
Sub-surface alloying largely influences graphene nucleation and growth over transition metal substrates
Journal:Physical Chemistry Chemical Physics
Zhang, LiyingZhao, XingjuXue, XinlianShi, JinleiLi, ChongRen, XiaoyanNiu, ChunyaoJia, YuGuo, ZhengxiaoLi, Shunfang
2015
 
Theoretical study of hydration in Y2Mo3O12: Effects on structure and negative thermal expansion
Journal:AIP Advances
Wu, Ming YiWang, LeiJia, YuGuo, Zheng XiaoSun, Qiang
2015
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