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1. Localized charge polarization by less-coordination: Rh adatoms, step edges, and added rows | |||
Sun Changqing | |||
Physics 02 November 2009 | |||
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Abstract:The revolutionary impact of atomic under-coordination is indeed fascinating, which discriminates the processes of catalytic reaction and growth nucleation at defect sites from those at a flat surface, with mechanism that needs urgently to be known. A difference between the XPS Rh 3d5/2 spectra with and without artificial undercoordination reveals herewith excitingly that adatoms, step edge atoms, and atoms near the missing-row vacancies do induce localized polarization of the otherwise conductive s-electrons by the densely and tightly trapped core electrons; the extent of polarization is more significant for Rh atoms with even lower coordination numbers. The core electrons trapping happens because of the shorter and stronger local bonds and the associated quantum well depression. | |||
TO cite this article:Sun Changqing. Localized charge polarization by less-coordination: Rh adatoms, step edges, and added rows[OL].[ 2 November 2009] http://en.paper.edu.cn/en_releasepaper/content/36318 |
2. What can we exactly learn from the XPS measurement of the orientation-resolved surface core level shift? | |||
Sun Changqing | |||
Physics 23 September 2009 | |||
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Abstract:We demonstrated that theoretical reproduction of the Ru(0001) and Ru(10 0) surface X-ray photoelectron emission, for example, can elucidate the following information: (i) the 3d5/2 energy level of an isolated Ru atom = 275.883刡0.002 eV; (ii) the positive shift of = 3.661 eV from upon bulk formation; (iii) the functional expression for the coordination z resolved energy shift: with being the z-dependant bond contraction coefficient of different layers and orientations; (iv) the effective atomic coordination numbers of the surface layers; (v) the z-dependence of the lattice strain, binding energy density gain, and atomic cohesive energy remnant in the surfaces up to skin depth; and importantly, (vi) the physical origin for the positive core level shift as arise from the perturbation of the Hamiltonian by the shorter and stronger bonds between under-coordinated atoms. | |||
TO cite this article:Sun Changqing. What can we exactly learn from the XPS measurement of the orientation-resolved surface core level shift? [OL].[23 September 2009] http://en.paper.edu.cn/en_releasepaper/content/35412 |
3. Atomic-Layer and Crystal-Orientation Resolved Local Strain, Binding Energy, and Potential Trap Depth of the Be(0001), (10 0), and (11 0) Surfaces Elucidated from X-ray Photoelectron Emission Analysis | |||
Sun Changqing | |||
Physics 11 September 2009 | |||
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Abstract:Development of an approach extracting quantitative information regarding the atomic-layer and crystal-orientation resolved local structural relaxation, binding energy and the energetic behavior of electrons in a surface of skin depth from photoelectron emission has long been a great challenge though the surface-induced core level shifts of materials have been intensively investigated. Here we show that a combination of the bond order-length-strength (BOLS) correlation theory and the X-ray photoelectron spectroscope (XPS) has enabled us to derive information, from analyzing the 1s energy shift of Be(0001), (10 0), and (11 0) surfaces, for instance, regarding: (i) the energy levels of an isolated Be (1s: 106.40 eV) atom and its bulk shift (4.72 eV); (ii) the layer- and orientation-resolved effective atomic coordination, local strain, quantum trap depth, binding energy density and atomic cohesive energy of Be surface skins of four atomic layers in depth. It is affirmed that the broken-bond-induced local strain and quantum trapping perturb the Hamiltonian and hence the fascinating behavior of surface electrons. Developed approach can be applied to other systems containing high fraction of under-coordinated atoms such as adatoms, atomic defects and nanostructures to gain quantitative information and deeper understanding of the properties and processes due to coordination imperfection effect. | |||
TO cite this article:Sun Changqing. Atomic-Layer and Crystal-Orientation Resolved Local Strain, Binding Energy, and Potential Trap Depth of the Be(0001), (10 0), and (11 0) Surfaces Elucidated from X-ray Photoelectron Emission Analysis[OL].[11 September 2009] http://en.paper.edu.cn/en_releasepaper/content/35143 |
4. Orientation-resolved 3d5/2 energy shift of Rh and Pd surfaces: Anisotropy of the skin-depth lattice strain and quantum trapping | |||
Sun Changqing | |||
Physics 02 September 2009 | |||
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Abstract:Incorporating the BOLS correlation algorithm [C. Q. Sun, Phys Rev B 69, 045105 (2004); Y. Sun, J Phys Chem C 113, 14696 (2009)] into the high-resolution XPS measurements [J. N. Andersen, et al, Phys Rev B 50, 17525 (1994); A. Baraldi, et al, N J Phys 9, 143 (2007)] has turned out an effective way of determining the 3d5/2 energy levels of the isolated Rh(302.50 eV) and Pd(330.63 eV) atoms and their respective bulk shifts (3.95 and 3.99 eV) with a refinement of the effective atomic coordination numbers of the top (100), (110), and (111) atomic layers (4.00, 3.66, and 4.04). It is further confirmed that bonds between under-coordinated atoms become shorter and stronger, which induces local strain and the skin-depth charge and energy quantum trapping and hence derives the global positive energy shifts. | |||
TO cite this article:Sun Changqing. Orientation-resolved 3d5/2 energy shift of Rh and Pd surfaces: Anisotropy of the skin-depth lattice strain and quantum trapping[OL].[ 2 September 2009] http://en.paper.edu.cn/en_releasepaper/content/34828 |
5. Charge polarization and quantum trapping in AgPd and CuPd bimetallic alloy catalysts | |||
Sun Changqing | |||
Physics 26 August 2009 | |||
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Abstract:AgPd and CuPd alloys are important catalysts that perform very differently with physical origins being still undetermined. Using X-ray photoelectron spectroscopy we examined the density-of-states evolution of the valence and the Cu 2p, Ag 3d, and Pd 3d core bands during the alloying process of ultrathin Cu and Ag films deposited separately on Pd substrates. We found that the valence and the core electrons of the CuPd alloy shift positively, opposite to the occurrences in the AgPd alloy catalyst. This finding may distinguish the CuPd from the AgPd in the catalytic reactions, indicating that CuPd serves as an acceptor due to quantum trapping and the AgPd as a donor because of charge polarization. | |||
TO cite this article:Sun Changqing. Charge polarization and quantum trapping in AgPd and CuPd bimetallic alloy catalysts[OL].[26 August 2009] http://en.paper.edu.cn/en_releasepaper/content/34655 |
6. Surface preferential stiffening and melting of Ag nanostructures | |||
Liu Xinjuan,Yang Liwen,Sun Changqing | |||
Physics 07 July 2009 | |||
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Abstract:It has long been puzzling that the surface shell of a nanostructured material is often harder but it melts easier compared with its core interior. Here we clarify that the shortened and strengthened bond between under-coordinated atoms in the surface region dictates the seemingly conflicting effects. Theoretical reproduction of the measured size dependence of the elastic modulus and the melting point of Ag nanostructures affirms that the energy density rise determines the elasticity enhancement while the cohesive energy drop per discrete atom determines the thermal stability depression, enabling the surface preferential stiffening and melting, as one often observed. | |||
TO cite this article:Liu Xinjuan,Yang Liwen,Sun Changqing. Surface preferential stiffening and melting of Ag nanostructures[OL].[ 7 July 2009] http://en.paper.edu.cn/en_releasepaper/content/33699 |
7. The 2p3/2 binding energy shift of Fe surface and Fe nanoparticles | |||
Wang Yan,Wang Lingling,Sun Changqing | |||
Physics 06 July 2009 | |||
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Abstract:Analysis of the 2p3/2 core-level shift of Fe surface and nanoparticles based on the bond order-length-strength (BOLS) correlation [Sun CQ, Prog Solid State Chem 35, 1 (2007)] has turned out that the Fe 2p3/2 energy shifts positively by 2.17 eV from the atomic value of 704.52 eV to the bulk of 706.69 eV and that a further 0.32 and 0.16 eV shift occurs, respectively, to the top and the second atomic layers. Consistency between theory and experiments clarifies the dominance of the broken-bond-induced local strain and quantum trapping in perturbing the Hamiltonian and hence the observed Fe 2p3/2 energy shifts. | |||
TO cite this article:Wang Yan,Wang Lingling,Sun Changqing. The 2p3/2 binding energy shift of Fe surface and Fe nanoparticles[OL].[ 6 July 2009] http://en.paper.edu.cn/en_releasepaper/content/33668 |
8. Size-induced 2p3/2 and 3d5/2 energy levels shift of Ni nanostructures: Broken-bond-induced local strain and quantum trapping | |||
Sun Changqing | |||
Physics 26 February 2009 | |||
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Abstract:Size dependence of the L(2p3/2) and M(3d5/2) energy levels shifts of Ni nanostructures deposited on TiO2 substrate has been measured using the Auger photoelectron coincidence spectroscopy (APECS) and analyzed on the base of the bond order-length-strength (BOLS) correlation mechanism [Sun, C.Q. Prog. Solid State Chem. 2007, 35, 1]. Correlation between the APECS involved L and M lines and the Auger kinetic energy EK has been established, clarifying that the energy shift of the Auger parameter, or the energy shift of the sum of EK and EL, is twice that of the M level. Using this approach, we have been able to estimate energies of these levels for an isolated Ni atom and their corresponding shifts upon bulk formation. Findings confirm that the size-induced electronic energy shifts of nanostructures originate from the broken-bond-induced local strain and the associated quantum trapping in the surface of skin depth. | |||
TO cite this article:Sun Changqing. Size-induced 2p3/2 and 3d5/2 energy levels shift of Ni nanostructures: Broken-bond-induced local strain and quantum trapping[OL].[26 February 2009] http://en.paper.edu.cn/en_releasepaper/content/29691 |
9. Atomic structures of boron-induced protrusion features on Si(100) surfaces | |||
Zhenghui Liu,Zhaohui Zhang,Xing Zhu | |||
Physics 29 December 2007 | |||
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Abstract:It is known that ultrahigh doping can be realized for boron on Si(100) substrates while boron induced features on a heavily boron doped Si(100) surface cannot form any periodic structure. Here we demonstrate that boron-induced features actually result from the adsorption of boron-silicon addimers, owing to the underneath substitutional boron atoms at the second layer. Furthermore, more closely arranged boron atoms at the second layer make the energy of the (2×1) surface lower,and the whole second layer can be completely occupied by boron atoms while the surface is still (2×1) reconstructed. | |||
TO cite this article:Zhenghui Liu,Zhaohui Zhang,Xing Zhu . Atomic structures of boron-induced protrusion features on Si(100) surfaces[OL].[29 December 2007] http://en.paper.edu.cn/en_releasepaper/content/17564 |
10. Atomistic origin and temperature dependence of surface energetics: an extended broken bond rule | |||
Sun Changqing | |||
Physics 22 August 2006 | |||
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Abstract:Two complementary terms are suggested essential for surface energetics and its responsibility for surface processes. One is the energy density gain per unit volume in surface skin and the other is the cohesive energy remain per discrete atom upon surface formation. The former governs surface mechanics and derivatives yet the latter dominates chemical reactivity and thermal and structural stability of the surface. The shortened and strengthened bonds between the under-coordinated atoms dictate these identities that depend nonlinearly upon the temperature of testing at low temperature regime. Reproduction of measurements has led to information about single bond energy and volume energy density in the bulk. | |||
TO cite this article:Sun Changqing. Atomistic origin and temperature dependence of surface energetics: an extended broken bond rule[OL].[22 August 2006] http://en.paper.edu.cn/en_releasepaper/content/7992 |
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