Second layer of H_2 and D_2 adsorbed on graphene

M. C. Gordillo; J. Boronat

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Second layer of H_2 and D_2 adsorbed on graphene

机译：吸附在石墨烯上的第二层H_2和D_2

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We report diffusion Monte Carlo calculations on the phase diagrams of para-H_2 and ortho-D_2 adsorbed on top of a first layer of the same substances on graphene. We found that the ground state of the second layer is a triangular incommensurate solid for both isotopes. The densities for promotion to a second layer and for the onset of a two-dimensional solid on that second layer compare favorably with available experimental data in both cases.

机译：我们报告了吸附在石墨烯上相同物质第一层顶部的对-H_2和邻-D_2的相图的扩散蒙特卡罗计算。我们发现第二层的基态是两种同位素的三角形不相称固体。在这两种情况下，提升到第二层的密度以及在第二层上二维固体的起点密度都可以与可用的实验数据相比较。

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来源
《Physical review》 |2013年第16期|165403.1-165403.6|共6页
作者
M. C. Gordillo; J. Boronat;
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作者单位

Departamento de Sistemas Fisicos, Quimicos y Naturales, Facultad de Ciencias Experimentales, Universidad Pablo de Olavide, Carretera de Utrera km 1, 41013 Sevilla, Spain;

Departament de Fisica i Enginyeria Nuclear, Universitat Politecnica de Catalunya, Campus Nord B4-B5, 08034 Barcelona, Spain;

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正文语种 eng
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关键词
quantum monte carlo methods; boson systems;

机译：量子蒙特卡洛方法;玻色子系统;

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1. Isotope Effect on Adsorbed Quantum Phases: Diffusion of H_2 and D_2 in Nanoporous Carbon [J] . Cristian I. Contescu, Hongxin Zhang, Raina J. Olsen, Physical review letters . 2013,第23期

机译：同位素对吸附量子相的影响：纳米多孔碳中H_2和D_2的扩散
2. Ro-vibrational Stark effect on H_2 and D_2 molecules adsorbed in NaA zeolite [J] . N. Bras The Journal of Chemical Physics . 1999,第12期

机译：Ro-振动斯塔克效应对NaA沸石中吸附的H_2和D_2分子的影响
3. Influence of the source gas ratio on the hydrogen and deuterium content of a-C:H and a-C:D films: Plasma-enhanced CVD with CH_4/H_2, CH_4/D_2, CD_4/H_2 and CD_4/D_2 [J] . K.Ozeki, D.Sekiba, T. Suzuki, Applied Surface Science . 2013,第JANa15期

机译：源气比对a-C：H和a-C：D膜中氢和氘含量的影响：带有CH_4 / H_2，CH_4 / D_2，CD_4 / H_2和CD_4 / D_2的等离子体增强CVD
4. Structural characterizations of D_2 Adsorbed on Ordered Microporous Carbons nanocasted from FAU and EMT zeolite templates [C] . J. Parmentier, Claire Ducrot-Boisgontier, J. Patarin, CARBON'09;Annual world conference on carbon;World conference on carbon . 2009

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5. Van der Waals Heterostructure Devices: From Monolayer Graphene to Twisted Bilayer Graphene [D] . Lv, Rui. 2019

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6. Graphene-enhanced Raman spectroscopy of thymine adsorbed on single-layer graphene [O] . Olena Fesenko, Galyna Dovbeshko, Andrej Dementjev, 2015

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7. Experimental and theoretical study of rotationally inelastic diffraction of H_2(D_2) from methyl-terminated Si(111) [O] . Nihill, Kevin J., Hund, Zachary M., Muzas, Alberto, 2016

机译：H_2（D_2）从甲基封端的Si（111）的旋转非弹性衍射的实验和理论研究

Second layer of H_2 and D_2 adsorbed on graphene

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