Bonding in the metallic molecular solid α -Gallium

Remsing, Richard C.; Sun, Jianwei; Waghmare, Umesh V.; Klein, Michael L.

doi:10.1080/00268976.2018.1487598

Title: Bonding in the metallic molecular solid α -Gallium

Journal Article · Fri Jun 22 00:00:00 EDT 2018 · Molecular Physics

DOI:https://doi.org/10.1080/00268976.2018.1487598· OSTI ID:1540320

Remsing, Richard C. ^[1]; Sun, Jianwei ^[2]; Waghmare, Umesh V. ^[3]; Klein, Michael L. ^[1]

Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, PA, USA
Department of Physics and Engineering Physics, Tulane University, New Orleans, LA, USA
Jawaharlal Nehru Center for Advanced Scientific Research, Bangalore, India

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Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for Complex Materials from First Principles (CCM); Temple Univ., Philadelphia, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0012575

OSTI ID:: 1540320

Journal Information:: Molecular Physics, Vol. 116, Issue 21-22; ISSN 0026-8976

Publisher:: Taylor & Francis

Country of Publication:: United States

Language:: English

References (46)

Evidence of Plasmonic Coupling in Gallium Nanoparticles/Graphene/SiC Yi, Congwen; Kim, Tong-Ho; Jiao, Wenyuan Small, Vol. 8, Issue 17 https://doi.org/10.1002/smll.201200694	journal	June 2012
Gallium Plasmonics: Deep Subwavelength Spectroscopic Imaging of Single and Interacting Gallium Nanoparticles Knight, Mark W.; Coenen, Toon; Yang, Yang ACS Nano, Vol. 9, Issue 2 https://doi.org/10.1021/nn5072254	journal	January 2015
Plasmonic Gallium Nanoparticles on Polar Semiconductors: Interplay between Nanoparticle Wetting, Localized Surface Plasmon Dynamics, and Interface Charge Wu, Pae C.; Losurdo, Maria; Kim, Tong-Ho Langmuir, Vol. 25, Issue 2 https://doi.org/10.1021/la802678y	journal	January 2009
All-Optical Phase-Change Memory in a Single Gallium Nanoparticle Soares, Bruno F.; Jonsson, Fredrik; Zheludev, Nikolay I. Physical Review Letters, Vol. 98, Issue 15 https://doi.org/10.1103/PhysRevLett.98.153905	journal	April 2007
Single nanoparticle as photonic switch and optical memory element Zheludev, Nikolay I. Journal of Optics A: Pure and Applied Optics, Vol. 8, Issue 4 https://doi.org/10.1088/1464-4258/8/4/S01	journal	March 2006
Atomically thin gallium layers from solid-melt exfoliation Kochat, Vidya; Samanta, Atanu; Zhang, Yuan Science Advances, Vol. 4, Issue 3 https://doi.org/10.1126/sciadv.1701373	journal	March 2018
ZnO Nanotubes Grown at Low Temperature Using Ga as Catalysts and Their Enhanced Photocatalytic Activities Bae, Joonho; Han, Jing Bin; Zhang, Xiao-Mei The Journal of Physical Chemistry C, Vol. 113, Issue 24 https://doi.org/10.1021/jp901011u	journal	May 2009
A liquid metal reaction environment for the room-temperature synthesis of atomically thin metal oxides Zavabeti, Ali; Ou, Jian Zhen; Carey, Benjamin J. Science, Vol. 358, Issue 6361 https://doi.org/10.1126/science.aao4249	journal	October 2017
α-gallium: A metallic molecular crystal Gong, X. G.; Chiarotti, Guido L.; Parrinello, M. Physical Review B, Vol. 43, Issue 17 https://doi.org/10.1103/PhysRevB.43.14277	journal	June 1991
Atomic structure of the α-Ga(001) surface investigated by scanning tunneling microscopy: Direct evidence for the existence of ${Ga}_{2}$ molecules in solid gallium Züger, O.; Dürig, U. Physical Review B, Vol. 46, Issue 11 https://doi.org/10.1103/PhysRevB.46.7319	journal	September 1992
Ab initio calculations of structural and electronic properties of gallium solid-state phases Bernasconi, M.; Chiarotti, Guido L.; Tosatti, E. Physical Review B, Vol. 52, Issue 14 https://doi.org/10.1103/PhysRevB.52.9988	journal	October 1995
The Raman spectrum of gallium metal Creighton, J. A.; Withnall, R. Chemical Physics Letters, Vol. 326, Issue 3-4 https://doi.org/10.1016/S0009-2614(00)00782-X	journal	August 2000
Anisotropic Atom-Atom Forces and the Space Group of Solid Chlorine Nyburg, S. C.; Wong-Ng, W. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 367, Issue 1728 https://doi.org/10.1098/rspa.1979.0074	journal	August 1979
Experimental electron density distribution of molecular chlorine Stevens, E. D. Molecular Physics, Vol. 37, Issue 1 https://doi.org/10.1080/00268977900100041	journal	January 1979
The anisotropy of the Cl ₂ −Cl ₂ pair potential as shown by the crystal structure Evidence for intermolecular bonding or lone pair effects? Price, S. L.; Stone, A. J. Molecular Physics, Vol. 47, Issue 6 https://doi.org/10.1080/00268978200101092	journal	December 1982
Topological definition of crystal structure: determination of the bonded interactions in solid molecular chlorine Tsirelson, V. G.; Zhou, P. F.; Tang, T. -H. Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 2 https://doi.org/10.1107/S0108767394009463	journal	March 1995
Intermolecular Bonding Features in Solid Iodine Bertolotti, Federica; Shishkina, Anastasia V.; Forni, Alessandra Crystal Growth & Design, Vol. 14, Issue 7 https://doi.org/10.1021/cg5005159	journal	May 2014
Coexistence of Monatomic and Diatomic Molecular Fluid Character in Liquid Gallium Gong, X. G.; Chiarotti, G. L.; Parrinello, M. Europhysics Letters (EPL), Vol. 21, Issue 4 https://doi.org/10.1209/0295-5075/21/4/015	journal	February 1993
First-principles study of liquid gallium at ambient and high pressure Yang, Jianjun; Tse, John S.; Iitaka, Toshiaki The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3615936	journal	July 2011
Strongly Constrained and Appropriately Normed Semilocal Density Functional Sun, Jianwei; Ruzsinszky, Adrienn; Perdew, John P. Physical Review Letters, Vol. 115, Issue 3 https://doi.org/10.1103/PhysRevLett.115.036402	journal	July 2015
Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo Nature Chemistry, Vol. 8, Issue 9 https://doi.org/10.1038/nchem.2535	journal	June 2016
Dependence of the structure and dynamics of liquid silicon on the choice of density functional approximation Remsing, Richard C.; Klein, Michael L.; Sun, Jianwei Physical Review B, Vol. 96, Issue 2 https://doi.org/10.1103/PhysRevB.96.024203	journal	July 2017
Maximally localized Wannier functions: Theory and applications Marzari, Nicola; Mostofi, Arash A.; Yates, Jonathan R. Reviews of Modern Physics, Vol. 84, Issue 4 https://doi.org/10.1103/RevModPhys.84.1419	journal	October 2012
Maximally-localized Wannier functions for disordered systems: Application to amorphous silicon Silvestrelli, Pier Luigi; Marzari, Nicola; Vanderbilt, David Solid State Communications, Vol. 107, Issue 1 https://doi.org/10.1016/S0038-1098(98)00175-6	journal	May 1998
Water Molecule Dipole in the Gas and in the Liquid Phase Silvestrelli, Pier Luigi; Parrinello, Michele Physical Review Letters, Vol. 82, Issue 16 https://doi.org/10.1103/PhysRevLett.82.3308	journal	April 1999
β-Rhombohedral Boron: At the Crossroads of the Chemistry of Boron and the Physics of Frustration Ogitsu, Tadashi; Schwegler, Eric; Galli, Giulia Chemical Reviews, Vol. 113, Issue 5 https://doi.org/10.1021/cr300356t	journal	March 2013
Ab initio molecular dynamics with maximally localized Wannier functions Sharma, Manu; Wu, Yudong; Car, Roberto International Journal of Quantum Chemistry, Vol. 95, Issue 6 https://doi.org/10.1002/qua.10633	journal	January 2003
Ab initio simulations of amorphous carbon nitrides Merchant, A. R.; McCulloch, D. G. Physical Review B, Vol. 65, Issue 2 https://doi.org/10.1103/PhysRevB.65.024208	journal	December 2001
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach VandeVondele, Joost; Krack, Matthias; Mohamed, Fawzi Computer Physics Communications, Vol. 167, Issue 2 https://doi.org/10.1016/j.cpc.2004.12.014	journal	April 2005
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases VandeVondele, Joost; Hutter, Jürg The Journal of Chemical Physics, Vol. 127, Issue 11 https://doi.org/10.1063/1.2770708	journal	September 2007
Separable dual-space Gaussian pseudopotentials Goedecker, S.; Teter, M.; Hutter, J. Physical Review B, Vol. 54, Issue 3 https://doi.org/10.1103/PhysRevB.54.1703	journal	July 1996
Recent developments in libxc — A comprehensive library of functionals for density functional theory Lehtola, Susi; Steigemann, Conrad; Oliveira, Micael J. T. SoftwareX, Vol. 7 https://doi.org/10.1016/j.softx.2017.11.002	journal	January 2018
Libxc: A library of exchange and correlation functionals for density functional theory Marques, Miguel A. L.; Oliveira, Micael J. T.; Burnus, Tobias Computer Physics Communications, Vol. 183, Issue 10 https://doi.org/10.1016/j.cpc.2012.05.007	journal	October 2012
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
A molecular dynamics method for simulations in the canonical ensemble Nosé, Shūichi Molecular Physics, Vol. 52, Issue 2 https://doi.org/10.1080/00268978400101201	journal	June 1984
The Compressibility of Media under Extreme Pressures Murnaghan, F. D. Proceedings of the National Academy of Sciences, Vol. 30, Issue 9 https://doi.org/10.1073/pnas.30.9.244	journal	September 1944
Solid Fluorine and Solid Chlorine: Crystal Structures and Intermolecular Forces Nyburg, S. C. The Journal of Chemical Physics, Vol. 48, Issue 11 https://doi.org/10.1063/1.1668152	journal	June 1968
The Halogen Bond Cavallo, Gabriella; Metrangolo, Pierangelo; Milani, Roberto Chemical Reviews, Vol. 116, Issue 4 https://doi.org/10.1021/acs.chemrev.5b00484	journal	January 2016
Simulation of dynamical processes in molecular solids Klein, Michael L.; Lewis, Laurent J. Chemical Reviews, Vol. 90, Issue 3 https://doi.org/10.1021/cr00101a002	journal	May 1990
Characterization of Isolated Ga2 Molecules by Resonance Raman Spectroscopy and Variations of Ga?Ga Bonding Himmel, Hans-J�rg; Gaertner, Benjamin Chemistry - A European Journal, Vol. 10, Issue 23 https://doi.org/10.1002/chem.200400621	journal	December 2004
Structures and properties of neutral gallium clusters: A theoretical investigation Drebov, Nedko; Weigend, Florian; Ahlrichs, Reinhart The Journal of Chemical Physics, Vol. 135, Issue 4 https://doi.org/10.1063/1.3615501	journal	July 2011
On the bonding of Ga2, structures of Gan clusters and the relation to the bulk structure of gallium Gaston, N.; Parker, A. J. Chemical Physics Letters, Vol. 501, Issue 4-6 https://doi.org/10.1016/j.cplett.2010.11.006	journal	January 2011
Electronic Spectrum of the Gallium Dimer Tan, Xiaofeng; Dagdigian, Paul J. The Journal of Physical Chemistry A, Vol. 107, Issue 15 https://doi.org/10.1021/jp022089w	journal	April 2003
The dimeric nature of bonding in gallium: from small clusters to the α-gallium phase Tonner, Ralf; Gaston, Nicola Phys. Chem. Chem. Phys., Vol. 16, Issue 44 https://doi.org/10.1039/C4CP03643C	journal	January 2014
Breaking the Speed Limits of Phase-Change Memory Loke, D.; Lee, T. H.; Wang, W. J. Science, Vol. 336, Issue 6088 https://doi.org/10.1126/science.1221561	journal	June 2012
Ab Initio Molecular-Dynamics Simulation of Neuromorphic Computing in Phase-Change Memory Materials Skelton, Jonathan M.; Loke, Desmond; Lee, Taehoon ACS Applied Materials & Interfaces, Vol. 7, Issue 26 https://doi.org/10.1021/acsami.5b01825	journal	June 2015

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