Diatomics-in-Molecules Modeling of Many-Body Effects on the Structure and Thermodynamics of Mercury Clusters.
暂无分享,去创建一个
E. Pahl | F. Calvo | F. Spiegelman | P. Schwerdtfeger | F. Calvo | P. Schwerdtfeger | F. Spiegelman | E. Pahl
[1] H. Scheraga,et al. Monte Carlo-minimization approach to the multiple-minima problem in protein folding. , 1987, Proceedings of the National Academy of Sciences of the United States of America.
[2] F. Calvo,et al. Mechanisms of phase transitions in sodium clusters: From molecular to bulk behavior , 2000 .
[3] K. Bennemann,et al. Theory for the transition from van der Waals to metallic bonding in small (mercury) clusters , 1990 .
[4] M. Broyer,et al. Size dependence of inner-shell autoionization lines in mercury clusters , 1985 .
[5] H. Kitamura. Cohesive properties of mercury clusters in the ground and excited states , 2007 .
[6] Wang,et al. Replica Monte Carlo simulation of spin glasses. , 1986, Physical review letters.
[7] B. von Issendorff,et al. Metal to insulator transitions in clusters. , 2005, Annual review of physical chemistry.
[8] L. González,et al. On the behavior of single-particle dynamic properties of liquid Hg and other metals. , 2008, The Journal of chemical physics.
[9] Bernd Hartke,et al. Structures of mercury clusters in a quantum–empirical hybrid model , 2001 .
[10] J. Weiner,et al. Real-time observation of ultrafast ionization and fragmentation of mercury clusters , 1999 .
[11] H. Stoll,et al. Calculation of ground- and excited-state potential energy curves for the Hg2 molecule in a pseudopotential approach , 1997 .
[12] J. L. Schreiber,et al. A systematic procedure for extracting fragment matrices for the method of diatomics‐in‐molecules from ab initio calculations on diatomics , 1982 .
[13] B. Hartke. Global geometry optimization of clusters using genetic algorithms , 1993 .
[14] H. Kitamura. The role of attractive many-body interaction in the gas–liquid transition of mercury , 2007, Journal of physics. Condensed matter : an Institute of Physics journal.
[15] H. Haberland,et al. Experimental Determination of the Melting Point and Heat Capacity for a Free Cluster of 139 Sodium Atoms , 1997 .
[16] T. P. Martin,et al. Evidence for a size‐dependent melting of sodium clusters , 1994 .
[17] Thomas A. Weber,et al. Hidden structure in liquids , 1982 .
[18] K. Tamura,et al. Local structure of expanded fluid mercury using synchrotron radiation: From liquid to dense vapor , 2003 .
[19] Lev D. Gelb,et al. Monte Carlo simulations using sampling from an approximate potential , 2003 .
[20] F. Baletto,et al. Amorphization mechanism of icosahedral metal nanoclusters. , 2004, Physical review letters.
[21] Sanford Weisberg,et al. Computing science and statistics : proceedings of the 30th Symposium on the Interface, Minneapolis, Minnesota, May 13-16, 1998 : dimension reduction, computational complexity and information , 1998 .
[22] F. Calvo,et al. Composition-induced structural transitions in mixed rare-gas clusters , 2004 .
[23] P. Schwerdtfeger,et al. From the van der Waals dimer to the solid state of mercury with relativistic ab initio and density functional theory , 2006 .
[24] Pekka Pyykkö,et al. Relativistic effects in structural chemistry , 1988 .
[25] M. Sence,et al. Photoionization spectroscopy of small mercury clusters in the energy range from vacuum ultraviolet to soft x ray , 1995 .
[26] M. Broyer,et al. Stability and ionization threshold of doubly charged mercury clusters , 1985 .
[27] M. Oschwald,et al. Experimental study of the transition from van der Waals, over covalent to metallic bonding in mercury clusters , 1990 .
[28] J. Bomont,et al. An effective pair potential for thermodynamics and structural properties of liquid mercury. , 2006, The Journal of chemical physics.
[29] J. Farges,et al. Noncrystalline structure of argon clusters. II. Multilayer icosahedral structure of ArN clusters 50 , 1986 .
[30] F. Calvo. Efficiency of nested Markov chain Monte Carlo for polarizable potentials and perturbed Hamiltonians , 2010 .
[31]
D. Neumark,et al.
Time-resolved relaxation dynamics of Hgn- (11
[32] G. Tóth. An iterative scheme to derive pair potentials from structure factors and its application to liquid mercury , 2003 .
[33] J. L. Schreiber,et al. A criterion for the applicability of the method of diatomics‐in‐molecules to potential surface calculations. I. Selection of the DIM basis , 1982 .
[34] H. Kitamura. Theoretical potential energy surfaces for excited mercury trimers , 2006 .
[35] Klaus Sattler,et al. Handbook of Nanophysics : Clusters and Fullerenes , 2010 .
[36] J. Coe,et al. Optimal sampling efficiency in Monte Carlo simulation with an approximate potential. , 2009, The Journal of chemical physics.
[37] H. Kitamura. Analysis of excited mercury clusters with diatomic potential energy curves , 2006 .
[38] T. Matsuo,et al. Observation of doubly charged mercury cluster ions Hgn2+, n=1-10 using secondary ion mass spectrometry , 1997 .
[39] B. Schneider,et al. Ground and excited states of Ne2 and Ne2+. I. Potential curves with and without spin‐orbit coupling , 1974 .
[40] F. Calvo,et al. All-exchanges parallel tempering. , 2005, The Journal of chemical physics.
[41] H. Kitamura. Equation of state for expanded fluid mercury: variational theory with many-body interaction. , 2007, The Journal of chemical physics.
[42] S. Biering,et al. High-pressure transitions in bulk mercury: a density functional study , 2011 .
[43] M. S. Singh. Relativistic effects in mercury: Atom, clusters, and bulk. , 1994, Physical review. B, Condensed matter.
[44] M. Dolg,et al. Size dependent properties of Hgn clusters , 1997 .
[45] Rademann,et al. Photoelectron spectroscopy of neutral mercury clusters Hgx (x <= 109) in a molecular beam. , 1992, Physical review letters.
[46] Alan M. Ferrenberg,et al. Optimized Monte Carlo data analysis. , 1989, Physical Review Letters.
[47] K. Bennemann,et al. Theory for the Transition from Van Der Waals to Covalent to Metallic Mercury Clusters , 1988 .
[48] O. Cheshnovsky,et al. DIRECT OBSERVATION OF BAND-GAP CLOSURE IN MERCURY CLUSTERS , 1998 .
[49] Ryan M. Young,et al. Auger recombination and excited state relaxation dynamics in Hg(n)(-) (n=9-20) anion clusters. , 2009, The Journal of chemical physics.
[50] J. Northby. Structure and binding of Lennard‐Jones clusters: 13≤N≤147 , 1987 .
[51] P. Pyykkö,et al. Relativity and the mercury battery. , 2011, Physical chemistry chemical physics : PCCP.
[52] F. Calvo,et al. A highly accurate potential energy curve for the mercury dimer. , 2010, The Journal of chemical physics.
[53] Jank,et al. Structural and electronic properties of the liquid polyvalent elements. III. The trivalent elements. , 1990, Physical review. B, Condensed matter.
[54] P. Buffat,et al. Size effect on the melting temperature of gold particles , 1976 .
[55] E. M. Fernández,et al. GGA versus van der Waals density functional results for mixed gold/mercury molecules and pure Au and Hg cluster properties. , 2011, Physical chemistry chemical physics : PCCP.
[56] Wolf,et al. Probing the transition from van der Waals to metallic mercury clusters. , 1988, Physical review letters.
[57] E. M. Greenawalt,et al. Method of Diatomics in Molecules. IV. Ground and Excited States of H3+, H4+, H5+, and H6+ , 1967 .
[58] S. D. Baranovskii,et al. Photoinduced nucleation in supersaturated mercury vapor , 1998 .
[59] Lai,et al. Size-Dependent Melting Properties of Small Tin Particles: Nanocalorimetric Measurements. , 1996, Physical review letters.
[60] Kavita Joshi,et al. Why do gallium clusters have a higher melting point than the bulk? , 2004, Physical review letters.
[61] P. Certain,et al. Extended diatomics in molecules calculations , 1973 .
[62] M. S. Singh. From hexagonal close packed to rhombohedral structure: Relativistic effects in Zn, Cd, and Hg. , 1994, Physical review letters.
[63] J. Doye,et al. Global Optimization by Basin-Hopping and the Lowest Energy Structures of Lennard-Jones Clusters Containing up to 110 Atoms , 1997, cond-mat/9803344.
[64] Pekka Pyykkö,et al. Relativistic Quantum Chemistry , 1978 .
[65] F. Calvo,et al. Accurate melting temperatures for neon and argon from ab initio Monte Carlo simulations. , 2008, Angewandte Chemie.
[66] A. Allouche,et al. Predictions of geometrical structures and ionization potentials for small barium clusters Ba , 1998 .
[67] R. C. Weast. CRC Handbook of Chemistry and Physics , 1973 .
[68] Toshiki Sugai,et al. Hot and solid gallium clusters: too small to melt. , 2003, Physical review letters.
[69] B. Garrison,et al. Diatomics in molecules: A simplified approach , 1984 .
[70] Alan M. Ferrenberg,et al. New Monte Carlo technique for studying phase transitions. , 1988, Physical review letters.
[71] Jonathan P. K. Doye,et al. Quantum partition functions from classical distributions: Application to rare-gas clusters , 2001 .
[72] A. Shvartsburg,et al. Solid clusters above the bulk melting point , 2000, Physical review letters.
[73] M. Jarrold,et al. Melting, premelting, and structural transitions in size-selected aluminum clusters with around 55 atoms. , 2005, Physical review letters.
[74] J. Doye,et al. The effect of the range of the potential on the structures of clusters , 1995 .
[75] M. Jarrold,et al. Melting and freezing of metal clusters. , 2011, Annual review of physical chemistry.
[76] J. Farges,et al. Noncrystalline structure of argon clusters. I. Polyicosahedral structure of ArN clusters, 20 , 1983 .
[77] Beate Paulus,et al. Convergence of the ab initio many-body expansion for the cohesive energy of solid mercury , 2004 .
[78] F. Calvo,et al. Structure of nitrogen molecular clusters (N2)n with 13≤n≤55 , 1999 .
[79] Richard J. Sadus,et al. Molecular simulation of the vapor–liquid coexistence of mercury , 2003 .
[80] Peter Schwerdtfeger,et al. Properties of small- to medium-sized mercury clusters from a combined ab initio, density-functional, and simulated-annealing study. , 2002, Physical review letters.
[81] F. Hensel,et al. The dielectric anomaly and clustering effects in dense mercury vapour , 1985 .
[82] S. Patil. Interaction of inert‐gas atoms with some closed‐shell cations and formation of cluster molecules , 1991 .