Journal Home > Volume 10 , Issue 7
Nano Research 2017, 10(7): 2223-2233 https://doi.org/10.1007/s12274-016-1411-4
Research Article | Issue | Published: 27 March 2017

Water on silicene: A hydrogen bond-autocatalyzed physisorption–chemisorption–dissociation transition

Show Author's Information Wei Hu1,2( ),  Zhenyu Li1,  Jinlong Yang1( )
Hefei National Laboratory for Physical Sciences at MicroscaleDepartment of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefei230026China
Computational Research DivisionLawrence Berkeley National LaboratoryBerkeleyCalifornia94720USA
Keywords:
density functional theory, silicene, dissociation, chemisorption, physisorption, hydrogen bond
Cite this article:
Hu W, Li Z, Yang J. Water on silicene: A hydrogen bond-autocatalyzed physisorption–chemisorption–dissociation transition. Nano Research, 2017, 10(7): 2223-2233. https://doi.org/10.1007/s12274-016-1411-4
Download citation
EndNote(RIS)
BibTeX

554

Views

15

Downloads

Citations

21

Crossref

N/A

WoS

19

Scopus

0

CSCD

Abstract Full text Electronic supplementary material About this article

A single water molecule is nothing special. However, macroscopic water displays many anomalous properties at interfaces, such as hydrophobicity and hydrophilicity. Although the underlying mechanisms remain elusive, hydrogen bonds between water molecules are expected to play a major role in these interesting phenomena. An important question concerns whether water clusters containing few molecules are qualitatively different from a single molecule. Using the water adsorption behavior as an example and by carefully choosing two-dimensional silicene as the substrate material, we demonstrate that water monomers, dimers, and trimers show distinct adsorption properties at the substrate surface. On silicene, the additional water molecules in dimers and trimers induce a transition from physisorption to chemisorption and then to dissociation, arising from the enhancement of charge transfer and proton transfer processes induced by hydrogen bonding. Such a hydrogen bond autocatalytic effect is expected to have broad applications in metal-free catalysis for the oxygen reduction reaction and water dissociation.


menu
Abstract
Full text
Outline
Electronic supplementary material
About this article

Water on silicene: A hydrogen bond-autocatalyzed physisorption–chemisorption–dissociation transition

Show Author's information Wei Hu1,2( ), Zhenyu Li1, Jinlong Yang1( )
Hefei National Laboratory for Physical Sciences at MicroscaleDepartment of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum PhysicsUniversity of Science and Technology of ChinaHefei230026China
Computational Research DivisionLawrence Berkeley National LaboratoryBerkeleyCalifornia94720USA

Abstract

A single water molecule is nothing special. However, macroscopic water displays many anomalous properties at interfaces, such as hydrophobicity and hydrophilicity. Although the underlying mechanisms remain elusive, hydrogen bonds between water molecules are expected to play a major role in these interesting phenomena. An important question concerns whether water clusters containing few molecules are qualitatively different from a single molecule. Using the water adsorption behavior as an example and by carefully choosing two-dimensional silicene as the substrate material, we demonstrate that water monomers, dimers, and trimers show distinct adsorption properties at the substrate surface. On silicene, the additional water molecules in dimers and trimers induce a transition from physisorption to chemisorption and then to dissociation, arising from the enhancement of charge transfer and proton transfer processes induced by hydrogen bonding. Such a hydrogen bond autocatalytic effect is expected to have broad applications in metal-free catalysis for the oxygen reduction reaction and water dissociation.

Keywords: density functional theory, silicene, dissociation, chemisorption, physisorption, hydrogen bond

References(94)

1

Thiel, P. A.; Madey, T. E. The interaction of water with solid surfaces: Fundamental aspects. Surf. Sci. Rep. 1987, 7, 211-385.
DOI Google Scholar
2

Henderson, M. A. The interaction of water with solid surfaces: Fundamental aspects revisited. Surf. Sci. Rep. 2002, 46, 1-308.
DOI Google Scholar
3

Verdaguer, A.; Sacha, G. M.; Bluhm, H.; Salmeron, M. Molecular structure of water at interfaces: Wetting at the nanometer scale. Chem. Rev. 2006, 106, 1478-1510.
DOI Google Scholar
4

Somasundaran, P.; Fuerstenau, D. W. Mechanisms of alkyl sulfonate adsorption at the alumina-water interface. J. Phys. Chem. 1966, 70, 90-96.
DOI Google Scholar
5

Hass, K. C.; Schneider, W. F.; Curioni, A.; Andreoni, W. The chemistry of water on alumina surfaces: Reaction dynamics from first principles. Science 1998, 282, 265-268.
DOI Google Scholar
6

Zhang, L. N.; Tian, C. S.; Waychunas, G. A.; Shen, Y. R. Structures and charging of α-alumina (0001)/water interfaces studied by sum-frequency vibrational spectroscopy. J. Am. Chem. Soc. 2008, 130, 7686-7694.
DOI Google Scholar
7

Michaelides, A.; Hu, P. Catalytic water formation on platinum: A first-principles study. J. Am. Chem. Soc. 2001, 123, 4235-4242.
DOI Google Scholar
8

Ogasawara, H.; Brena, B.; Nordlund, D.; Nyberg, M.; Pelmenschikov, A.; Pettersson, L. G. M.; Nilsson, A. Structure and bonding of water on Pt(111). Phys. Rev. Lett. 2002, 89, 276102.
DOI Google Scholar
9

Michaelides, A.; Ranea, V. A.; de Andres, P. L.; King, D. A. General model for water monomer adsorption on close-packed transition and noble metal surfaces. Phys. Rev. Lett. 2003, 90, 216102.
DOI Google Scholar
10

McCarthy, M. I.; Schenter, G. K.; Scamehorn, C. A.; Nicholas, J. B. Structure and dynamics of the water/MgO interface. J. Phys. Chem. 1996, 100, 16989-16995.
DOI Google Scholar
11

Giordano, L.; Goniakowski, J.; Suzanne, J. Partial dissociation of water molecules in the (3×2) water monolayer deposited on the MgO (100) surface. Phys. Rev. Lett. 1998, 81, 1271.
DOI Google Scholar
12

Shin, H. -J.; Jung, J.; Motobayashi, K.; Yanagisawa, S.; Morikawa, Y.; Kim, Y.; Kawai, M. State-selective dissociation of a single water molecule on an ultrathin MgO film. Nat. Mater. 2010, 9, 442-447.
DOI Google Scholar
13

Brookes, I. M.; Muryn, C. A.; Thornton, G. Imaging water dissociation on TiO2 (110). Phys. Rev. Lett. 2001, 87, 266103.
DOI Google Scholar
14

Schaub, R.; Thostrup, P.; Lopez, N.; Lgsgaard, E.; Stensgaard, I.; Nørskov, J. K.; Besenbacher, F. Oxygen vacancies as active sites for water dissociation on rutile TiO2 (110). Phys. Rev. Lett. 2001, 87, 266104.
DOI Google Scholar
15

Onda, K.; Li, B.; Zhao, J.; Jordan, K. D.; Yang, J. L.; Petek, H. Wet electrons at the H2O/TiO2 (110) surface. Science 2005, 308, 1154-1158.
DOI Google Scholar
16

Shiotari, A.; Hatta, S.; Okuyama, H.; Aruga, T. Role of hydrogen bonding in the catalytic reduction of nitric oxide. Chem. Sci. 2014, 5, 922-926.
DOI Google Scholar
17

Yang, W. S.; Wei, D.; Jin, X. C.; Xu, C. B.; Geng, Z. H.; Guo, Q.; Ma, Z. B.; Dai, D. X.; Fan, H. J.; Yang, X. M. Effect of the hydrogen bond in photoinduced water dissociation: A double-edged sword. J. Phys. Chem. Lett. 2016, 7, 603-608.
DOI Google Scholar
18

Novoselov, K. S.; Jiang, D.; Schedin, F.; Booth, T. J.; Khotkevich, V. V.; Morozov, S. V.; Geim, A. K. Two-dimensional atomic crystals. Proc. Natl. Acad. Sci. USA 2005, 102, 10451-10453.
DOI Google Scholar
19

Osada, M.; Sasaki, T. Two-dimensional dielectric nanosheets: Novel nanoelectronics from nanocrystal building blocks. Adv. Mater. 2012, 24, 210-228.
DOI Google Scholar
20

Wang, Q. H.; Kalantar-Zadeh, K.; Kis, A.; Coleman, J. N.; Strano, M. S. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nat. Nanotechnol. 2012, 7, 699-712.
DOI Google Scholar
21

Xu, M. S.; Liang, T.; Shi, M. M.; Chen, H. Z. Graphene-like two-dimensional materials. Chem. Rev. 2013, 113, 3766-3798.
DOI Google Scholar
22

Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Firsov, A. A. Electric field effect in atomically thin carbon films. Science 2004, 306, 666-669.
DOI Google Scholar
23

Geim, A. K.; Novoselov, K. S. The rise of graphene. Nat. Mater. 2007, 6, 183-191.
DOI Google Scholar
24

Castro Neto, A. H.; Guinea, F.; Peres, N. M. R.; Novoselov, K. S.; Geim, A. K. The electronic properties of graphene. Rev. Mod. Phys. 2009, 81, 109.
DOI Google Scholar
25

Guzmán-Verri, G. G.; Voon, L. C. L. Y. Electronic structure of silicon-based nanostructures. Phys. Rev. B 2007, 76, 075131
DOI Google Scholar
26

Cahangirov, S.; Topsakal, M.; Aktürk, E.; Şahin, H.; Ciraci, S. Two- and one-dimensional honeycomb structures of silicon and germanium. Phys. Rev. Lett. 2009, 102, 236804.
DOI Google Scholar
27

Lalmi, B.; Oughaddou, H.; Enriquez, H.; Kara, A.; Vizzini, S.; Ealet, B.; Aufray, B. Epitaxial growth of a silicene sheet. Appl. Phys. Lett. 2010, 97, 223109.
DOI Google Scholar
28

Kara, A.; Enriquez, H.; Seitsonend, A. P.; Voone, L. C. L. Y.; Vizzini, S.; Aufrayg, B.; Oughaddoub, H. A review on silicene—New candidate for electronics. Surf. Sci. Rep. 2012, 67, 1-18.
DOI Google Scholar
29

Ornes, S. Core concept: Silicene. Proc. Natl. Acad. Sci. USA 2014, 111, 10899.
DOI Google Scholar
30

Grazianetti, C.; Cinquanta, E.; Molle, A. Two-dimensional silicon: The advent of silicene. 2D Mater. 2016, 3, 012001.
DOI Google Scholar
31

Bianco, E.; Butler, S.; Jiang, S. S.; Restrepo, O. D.; Windl, W.; Goldberger, J. E. Stability and exfoliation of germanane: A germanium graphane analogue. ACS Nano 2013, 7, 4414-4421.
DOI Google Scholar
32

Li, L. F.; Lu, S. -Z.; Pan, J. B.; Qin, Z. H.; Wang, Y. -Q.; Wang, Y. L.; Cao, C. -Y.; Du, S. X.; Gao, H. -J. Buckled germanene formation on Pt (111). Adv. Mater. 2014, 26, 4820-4824.
DOI Google Scholar
33

Dávila, M. E.; Xian, L.; Cahangirov, S.; Rubio, A.; Le Lay, G. Germanene: A novel two-dimensional germanium allotrope akin to graphene and silicene. New J. Phys. 2014, 16, 095002.
DOI Google Scholar
34

Li, L. K.; Yu, Y. J.; Ye, G. J.; Ge, Q. Q.; Ou, X. D.; Wu, H.; Feng, D. L.; Chen, X. H.; Zhang, Y. B. Black phosphorus field-effect transistors. Nat. Nanotechnol. 2014, 9, 372-377.
DOI Google Scholar
35

Liu, H.; Neal, A. T.; Zhu, Z.; Luo, Z.; Xu, X. F.; Tománek, D.; Ye, P. D. Phosphorene: An unexplored 2D semiconductor with a high hole mobility. ACS Nano 2014, 8, 4033-4041.
DOI Google Scholar
36

Qiao, J. S.; Kong, X. H.; Hu, Z. -X.; Yang, F.; Ji, W. High-mobility transport anisotropy and linear dichroism in few-layer black phosphorus. Nat. Commun. 2014, 5, 4475.
DOI Google Scholar
37

Watanabe, K.; Taniguchi, T.; Kanda, H. Direct-bandgap properties and evidence for ultraviolet lasing of hexagonal boron nitride single crystal. Nat. Mater. 2004, 3, 404-409.
DOI Google Scholar
38

Song, L.; Ci, L. J.; Lu, H.; Sorokin, P. B.; Jin, C. H.; Ni, J.; Kvashnin, A. G.; Kvashnin, D. G.; Lou, J.; Yakobson, B. I. et al. Large scale growth and characterization of atomic hexagonal boron nitride layers. Nano Lett. 2010, 10, 3209-3215.
DOI Google Scholar
39

Shi, Y. M.; Hamsen, C.; Jia, X. T.; Kim, K. K.; Reina, A.; Hofmann, M.; Hsu, A. L.; Zhang, K.; Li, H. N.; Juang, Z. -Y. et al. Synthesis of few-layer hexagonal boron nitride thin film by chemical vapor deposition. Nano Lett. 2010, 10, 4134-4139.
DOI Google Scholar
40

Mak, K. F.; Lee, C.; Hone, J.; Shan, J.; Heinz, T. F. Atomically thin MoS2: A new direct-gap semiconductor. Phys. Rev. Lett. 2010, 105, 136805.
DOI Google Scholar
41

Radisavljevic, B.; Radenovic, A.; Brivio, J.; Giacometti, V.; Kis, A. Single-layer MoS2 transistors. Nat. Nanotechnol. 2011, 6, 147-150.
DOI Google Scholar
42

Yin, Z. Y.; Li, H.; Li, H.; Jiang, L.; Shi, Y. M.; Sun, Y. H.; Lu, G.; Zhang, Q.; Chen, X. D.; Zhang, H. Single-layer MoS2 phototransistors. ACS Nano 2012, 6, 74-80.
DOI Google Scholar
43

Schedin, F.; Geim, A. K.; Morozov, S. V.; Hill, E. W.; Blake, P.; Katsnelson, M. I.; Novoselov, K. S. Detection of individual gas molecules adsorbed on graphene. Nat. Mater. 2007, 6, 652-655.
DOI Google Scholar
44

Kimmel, G. A.; Matthiesen, J.; Baer, M.; Mundy, C. J.; Petrik, N. G.; Smith, R. S.; Dohnálek, Z.; Kay, B. D. No confinement needed: Observation of a metastable hydrophobic wetting two-layer ice on graphene. J. Am. Chem. Soc. 2009, 131, 12838-12844.
DOI Google Scholar
45

Yavari, F.; Kritzinger, C.; Gaire, C.; Song, L.; Gullapalli, H.; Borca-Tasciuc, T.; Ajayan, P. M.; Koratkar, N. Tunable bandgap in graphene by the controlled adsorption of water molecules. Small 2010, 6, 2535-2538.
DOI Google Scholar
46

Qu, L. T.; Liu, Y.; Baek, J. -B.; Dai, L. M. Nitrogen-doped graphene as efficient metal-free electrocatalyst for oxygen reduction in fuel cells. ACS Nano 2010, 4, 1321-1326.
DOI Google Scholar
47

Cao, P. G.; Varghese, J. O.; Xu, K.; Heath, J. R. Visualizing local doping effects of individual water clusters on gold(111)-supported graphene. Nano Lett. 2012, 12, 1459-1463.
DOI Google Scholar
48

Feng, X.; Maier, S.; Salmeron, M. Water splits epitaxial graphene and intercalates. J. Am. Chem. Soc. 2012, 134, 5662-5668.
DOI Google Scholar
49

Kostov, M. K.; Santiso, E. E.; George, A. M.; Gubbins, K. E.; Nardelli, M. B. Dissociation of water on defective carbon substrates. Phys. Rev. Lett. 2005, 95, 136105.
DOI Google Scholar
50

Ribeiro, R. M.; Peres, N. M. R.; Coutinho, J.; Briddon, P. R. Inducing energy gaps in monolayer and bilayer graphene: Local density approximation calculations. Phys. Rev. B 2008, 78, 075442.
DOI Google Scholar
51

Leenaerts, O.; Partoens, B.; Peeters, F. M. Adsorption of H2O, NH3, CO, NO, and NO on graphene: A first-principles study. Phys. Rev. B 2008, 77, 125416.
DOI Google Scholar
52

Leenaerts, O.; Partoens, B.; Peeters, F. M. Water on graphene: Hydrophobicity and dipole moment using density functional theory. Phys. Rev. B 2009, 79, 235440.
DOI Google Scholar
53

Sanyal, B.; Eriksson, O.; Jansson, U.; Grennberg, H. Molecular adsorption in graphene with divacancy defects. Phys. Rev. B 2009, 79, 113409.
DOI Google Scholar
54

Li, X.; Feng, J.; Wang, E. G.; Meng, S.; Klimes, J.; Michaelides, A. Influence of water on the electronic structure of metal-supported graphene: Insights from van der Waals density functional theory. Phys. Rev. B 2012, 85, 085425.
DOI Google Scholar
55

Miao, X. C.; Tongay, S.; Petterson, M. K.; Berke, K.; Rinzler, A. G.; Appleton, B. R.; Hebard, A. F. High efficiency graphene solar cells by chemical doping. Nano Lett. 2012, 12, 2745-2750.
DOI Google Scholar
56

Hu, W.; Li, Z. Y.; Yang, J. L. Structural, electronic, and optical properties of hybrid silicene and graphene nanocomposite. J. Chem. Phys. 2013, 139, 154704.
DOI Google Scholar
57

Drummond, N. D.; Zólyomi, V.; Fal'ko, V. I. Electrically tunable band gap in silicene. Phys. Rev. B 2012, 85, 075423.
DOI Google Scholar
58

Wang, X. -Q.; Li, H. -D.; Wang, J. -T. Induced ferromagnetism in one-side semihydrogenated silicene and germanene. Phys. Chem. Chem. Phys. 2012, 14, 3031-3036.
DOI Google Scholar
59

Liu, C. -C.; Feng, W. X.; Yao, Y. G. Quantum spin hall effect in silicene and two-dimensional germanium. Phys. Rev. Lett. 2011, 107, 076802.
DOI Google Scholar
60

Xu, C. Y.; Luo, G. F.; Liu, Q. H.; Zheng, J. X.; Zhang, Z. M.; Nagase, S.; Gao, Z. X.; Lu, J. Giant magnetoresistance in silicene nanoribbons. Nanoscale 2012, 4, 3111-3117.
DOI Google Scholar
61

Chen, L.; Feng, B. J.; Wu, K. H. Observation of a possible superconducting gap in silicene on Ag (111) surface. Appl. Phys. Lett. 2013, 102, 081602.
DOI Google Scholar
62

Tao, L.; Cinquanta, E.; Chiappe, D.; Grazianetti, C.; Fanciulli, M.; Dubey, M.; Molle, A.; Akinwande, D. Silicene field-effect transistors operating at room temperature. Nat. Nanotechnol. 2015, 10, 227-231.
DOI Google Scholar
63

Feng, B. J.; Ding, Z. J.; Meng, S.; Yao, Y. G.; He, X. Y.; Cheng, P.; Chen, L.; Wu, K. H. Evidence of silicene in honeycomb structures of silicon on Ag (111). Nano Lett. 2012, 12, 3507-3511.
DOI Google Scholar
64

Vogt, P.; De Padova, P.; Quaresima, C.; Avila, J.; Frantzeskakis, E.; Asensio, M. C.; Resta, A.; Ealet, B.; Le Lay, G. Silicene: Compelling experimental evidence for graphenelike two-dimensional silicon. Phys. Rev. Lett. 2012, 108, 155501.
DOI Google Scholar
65

Chen, L.; Liu, C. -C.; Feng, B. J.; He, X. Y.; Cheng, P.; Ding, Z. J.; Meng, S.; Yao, Y. G.; Wu, K. H. Evidence for Dirac fermions in a honeycomb lattice based on silicon. Phys. Rev. Lett. 2012, 109, 056804.
DOI Google Scholar
66

Chen, L.; Li, H.; Feng, B. J.; Ding, Z. J.; Qiu, J. L.; Cheng, P.; Wu, K. H.; Meng, S. Spontaneous symmetry breaking and dynamic phase transition in monolayer silicene. Phys. Rev. Lett. 2013, 110, 085504.
DOI Google Scholar
67

Meng, L.; Wang, Y. L.; Zhang, L. Z.; Du, S. X.; Wu, R. T.; Li, L. F.; Zhang, Y.; Li, G.; Zhou, H. T.; Hofer, W. A. et al. Buckled silicene formation on Ir (111). Nano Lett. 2013, 13, 685-690.
DOI Google Scholar
68

Lin, X. Q.; Ni, J. Much stronger binding of metal adatoms to silicene than to graphene: A first-principles study. Phys. Rev. B 2012, 86, 075440.
DOI Google Scholar
69

Sivek, J.; Sahin, H.; Partoens, B.; Peeters, F. M. Adsorption and absorption of boron, nitrogen, aluminum, and phosphorus on silicene: Stability and electronic and phonon properties. Phys. Rev. B 2013, 87, 085444.
DOI Google Scholar
70

Sahin, H.; Peeters, F. M. Adsorption of alkali, alkaline-earth, and 3d transition metal atoms on silicene. Phys. Rev. B 2013, 87, 085423.
DOI Google Scholar
71

Tritsaris, G. A.; Kaxiras, E.; Meng, S.; Wang, E. G. Adsorption and diffusion of lithium on layered silicon for Li-ion storage. Nano Lett. 2013, 13, 2258-2263.
DOI Google Scholar
72

Wang, J.; Li, J. B.; Li, S. -S.; Liu, Y. Hydrogen storage by metalized silicene and silicane. J. Appl. Phys. 2013, 114, 124309.
DOI Google Scholar
73

Li, C.; Yang, S. X.; Li, S. -S.; Xia, J. -B.; Li, J. B. Au-decorated silicene: Design of a high-activity catalyst toward CO oxidation. J. Phys. Chem. C 2013, 117, 483-488.
DOI Google Scholar
74

Huang, B.; Xiang, H. J.; Wei, S. -H. Chemical functionalization of silicene: Spontaneous structural transition and exotic electronic properties. Phys. Rev. Lett. 2013, 111, 145502.
DOI Google Scholar
75

Özçelik, V. O.; Ciraci, S. Local reconstructions of silicene induced by adatoms. J. Phys. Chem. C 2013, 117, 26305-26315.
DOI Google Scholar
76

Hu, W.; Wu, X. J.; Li, Z. Y.; Yang, J. L. Porous silicene as a hydrogen purification membrane. Phys. Chem. Chem. Phys. 2013, 15, 5753-5757.
DOI Google Scholar
77

Hu, W.; Wu, X. J.; Li, Z. Y.; Yang, J. L. Helium separation via porous silicene based ultimate membrane. Nanoscale 2013, 5, 9062-9066.
DOI Google Scholar
78

Hu, W.; Xia, N.; Wu, X.; Li, Z.; Yang, J. Silicene as a highly sensitive molecule sensor for NH3, NO and NO2. Phys. Chem. Chem. Phys. 2014, 16, 6957-6962.
DOI Google Scholar
79

Feng, J. W.; Liu, Y. J.; Wang, H. X.; Zhao, J. X.; Cai, Q. H.; Wang, X. Z. Gas adsorption on silicene: A theoretical study. Comp. Mater. Sci. 2014, 87, 218-226.
DOI Google Scholar
80

Kresse, G.; Hafner, J. Ab initio molecular dynamics for liquid metals. Phys. Rev. B 1993, 47, 558-561.
DOI Google Scholar
81

Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
DOI Google Scholar
82

Dion, M.; Rydberg, H.; Schröder, E.; Langreth, D. C.; Lundqvist, B. I. Van der Waals density functional for general geometries. Phys. Rev. Lett. 2004, 92, 246401.
DOI Google Scholar
83

Heyd, J.; Scuseria, G. E.; Ernzerhof, M. Erratum: "Hybrid functionals based on a screened Coulomb potential" [J. Chem. Phys. 118, 8207 (2003)]. J. Chem. Phys. 2006, 124, 219906.
DOI Google Scholar
84

Henkelman, G.; Arnaldsson, A.; Jónsson, H. A fast and robust algorithm for Bader decomposition of charge density. Comp. Mater. Sci. 2006, 36, 354-360.
DOI Google Scholar
85

Nose, S. A unified formulation of the constant temperature molecular dynamics methods. J. Chem. Phys. 1984, 81, 511.
DOI Google Scholar
86

Hoover, W. G. Canonical dynamics: Equilibrium phase-space distributions. Phys. Rev. A 1985, 31, 1695-1697.
DOI Google Scholar
87

Baskin, Y.; Mayer, L. Lattice constants of graphite at low temperatures. Phys. Rev. 1955, 100, 544.
DOI Google Scholar
88

Zacharia, R.; Ulbricht, H.; Hertel, T. Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons. Phys. Rev. B 2004, 69, 155406.
DOI Google Scholar
89

Mapasha, R. E.; Ukpong, A. M.; Chetty, N. Ab initio studies of hydrogen adatoms on bilayer graphene. Phys. Rev. B 2012, 85, 205402.
DOI Google Scholar
90

Hu, W.; Li, Z. Y.; Yang, J. L. Diamond as an inert substrate of graphene. J. Chem. Phys. 2013, 138, 054701.
DOI Google Scholar
91

Carter, D. J.; Rohl, A. L. Noncovalent interactions in SIESTA using the vdW-DF functional: S22 benchmark and macrocyclic structures. J. Chem. Theory Comput. 2012, 8, 281-289.
DOI Google Scholar
92

Hermann, A.; Schmidt, W. G.; Schwerdtfeger, P. Resolving the optical spectrum of water: Coordination and electrostatic effects. Phys. Rev. Lett. 2008, 100, 207403.
DOI Google Scholar
93

Xia, W. Q.; Hu, W.; Li, Z. Y.; Yang, J. L. A first-principles study of gas adsorption on germanene. Phys. Chem. Chem. Phys. 2014, 16, 22495-22498.
DOI Google Scholar
94

Ziletti, A.; Carvalho, A.; Campbell, D. K.; Coker, D. F.; Castro Neto, A. H. Oxygen defects in phosphorene. Phys. Rev. Lett. 2015, 114, 046801.
DOI Google Scholar
File
nr-10-7-2223_ESM.pdf (996.2 KB)
Publication history
Copyright
Acknowledgements

Publication history

Received: 13 October 2016
Revised: 05 December 2016
Accepted: 09 December 2016
Published: 27 March 2017
Issue date: July 2017

Copyright

© Tsinghua University Press and Springer-Verlag Berlin Heidelberg 2016

Acknowledgements

Acknowledgements

This paper is partially supported by the National Key Research & Development Program of China (No. 2016YFA0200604), National Natural Science Foundation of China (Nos. 21233007, 21421063, and 21688102), and Chinese Academy of Sciences (No. XDB01020300). This work is also partially supported by the Scientific Discovery through Advanced Computing (SciDAC) Program funded by U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research and Basic Energy Sciences (W. H.). We thank the National Energy Research Scientific Computing (NERSC) center, and the USTCSCC, SC-CAS, Tianjin, and Shanghai Supercomputer Centers for the computational resources.

Return