Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle

P. Lazic; M. Alaei; N. Atodiresei; V. Caciuc; R. Brako; S. Bluegel

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Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle

机译：非局部相关的密度泛函理论：解决CO吸附难题的关键

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We study the chemisorption of CO molecule into sites of different coordination on (111) surfaces of late Ad and 5d transition metals. In an attempt to solve the well-known CO adsorption puzzle, i.e., discrepancies of adsorption site preferences with experiment which appear in the standard density functional theory calculations, we have applied the relatively new van der Waals-density functional of nonlocal correlation. In all considered cases this reduces or completely solves the site preference discrepancies and improves the value of the adsorption energy. By introducing a cutoff distance for nonlocal interaction we can pinpoint the length scale at which the correlation plays a major role in the systems considered.

机译：我们研究了晚期Ad和5d过渡金属在（111）表面上不同配位的CO分子的化学吸附。为了解决众所周知的CO吸附难题，即在标准密度泛函理论计算中出现的实验中出现的吸附位点偏好差异，我们应用了相对较新的非局部相关范德华密度函数。在所有考虑的情况下，这都会减少或完全解决位点偏好差异，并提高吸附能的价值。通过引入非局部相互作用的截止距离，我们可以查明相关性在所考虑的系统中起主要作用的长度尺度。

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来源
《Physical review》 |2010年第4期|045401.1-045401.6|共6页
作者
P. Lazic; M. Alaei; N. Atodiresei; V. Caciuc; R. Brako; S. Bluegel;
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作者单位

Institut fuer Festkoerperforschung (IFF) and Institute for Advanced Simulation (IAS), Forschungszentrum Juelich, 52425 Juelich, Germany Rudjer Boskovic Institute, Zagreb, Croatia;

rnInstitut fuer Festkoerperforschung (IFF) and Institute for Advanced Simulation (IAS), Forschungszentrum Juelich, 52425 Juelich, Germany Department of Physics, Isfahan University of Technology, Isfahan 84156, Iran;

rnInstitut fuer Festkoerperforschung (IFF) and Institute for Advanced Simulation (IAS), Forschungszentrum Juelich, 52425 Juelich, Germany The Institute of Scientific and Industrial Research, Osaka University, 567-0047 Osaka, Japan;

rnPhysikalisches Institut, Westfaelische Wilhelms Universitaet Muenster, Wilhelm-Klemm-Str. 10, 48149 Muenster, Germany Institut fuer Festkoerperforschung (IFF) and Institute for Advanced Simulation (IAS), Forschungszentrum Juelich, 52425 Juelich, Germany;

rnRudjer Boskovic Institute, Zagreb, Croatia;

rnInstitut fuer Festkoerperforschung (IFF) and Institute for Advanced Simulation (IAS), Forschungszentrum Juelich, 52425 Juelich, Germany;

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ab initio calculations of adsorbate structure and reactions; density functional theory, local density approximation, gradient and other corrections;

机译：从头计算吸附物的结构和反应;密度泛函理论;局部密度近似;梯度和其他校正;

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1. NONLOCAL FUNCTIONALS FOR EXCHANGE AND CORRELATION IN DENSITY FUNCTIONAL THEORY - APPLICATION TO ATOMS AND TO SMALL ATOMIC CLUSTERS [J] . Alonso JA., Rubio A., Balbas LC. International Journal of Quantum Chemistry . 1995,第5期

机译：密度泛函理论中交换和相关的非局部函数-应用于原子和小原子簇
2. Nonlocal density functional theory of water taking into account many-body dipole correlations: binodal and surface tension of 'liquid-vapour' interface [J] . Budkov Yu A., Kolesnikov A. L. Journal of Physics. Condensed Matter . 2020,第36期

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3. Machine Learning the Physical Nonlocal Exchange-Correlation Functional of Density-Functional Theory [J] . Schmidt Jonathan, Benavides-Riveros Carlos L., Marques Miguel A. L. Journal of physical chemistry letters . 2019,第20期

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4. PREDICTING NONCOVALENT INTERACTIONS WITH NONLOCAL DENSITY FUNCTIONAL THEORY [C] . Joe Hooper, Nichols A. Romero, Frank Zerilli Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter . 2007

机译：预测与非局部密度函数理论的非共价相互作用
5. Studies in density functional theory: Functional expansion and a new form of the correlation energy density functional. [D] . Liu, Shubin. 1996

机译：密度泛函理论的研究：泛函和相关能量密度泛函的新形式。
6. Probing the Structure Stability and Hydrogen Adsorption of Lithium Functionalized Isoreticular MOF-5 (Fe Cu Co Ni and Zn) by Density Functional Theory [O] . Natarajan Sathiyamoorthy Venkataramanan, Ryoji Sahara, Hiroshi Mizuseki, 2009

机译：密度泛函理论研究锂功能化等规MOF-5（铁铜钴镍和锌）的结构稳定性和氢吸附
7. Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle [O] . Lazic P., Alaei M., Atodiresei N., 2010

机译：非局部相关的密度泛函理论：解决CO吸附难题的关键
8. Calculating solvation forces and adsorption in complex geometries with a finite element-nonlocal density functional theory method [R] . Douglas Frink, L. J. , Salinger, A. G. 1998

机译：用有限元 - 非局部密度泛函理论方法计算复杂几何中的解决力和调节

Density functional theory with nonlocal correlation: A key to the solution of the CO adsorption puzzle

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