The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes
The model pseudopotentials of C 60 − , C 60 and C 60 + have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of...
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| Veröffentlicht in: | The European physical journal. D, Atomic, molecular, and optical physics Atomic, molecular, and optical physics, 2018-11, Vol.72 (11), Article 196 |
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| container_title | The European physical journal. D, Atomic, molecular, and optical physics |
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| creator | Agapev, Kirill B. Vrubel, Ivan I. Polozkov, Roman G. Ivanov, Vadim K. |
| description | The model pseudopotentials of C
60
−
, C
60
and C
60
+
have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of the total electrostatic potential. The role of the electronic correlations is investigated by comparison results of using of the different exchange-correlation functional within the density functional theory. All pseudopotentials are fitted by the fine approximation functions and can be applied for molecular dynamics tasks.
Graphical abstract |
| doi_str_mv | 10.1140/epjd/e2018-90229-1 |
| format | Article |
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60
−
, C
60
and C
60
+
have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of the total electrostatic potential. The role of the electronic correlations is investigated by comparison results of using of the different exchange-correlation functional within the density functional theory. All pseudopotentials are fitted by the fine approximation functions and can be applied for molecular dynamics tasks.
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60
−
, C
60
and C
60
+
have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of the total electrostatic potential. The role of the electronic correlations is investigated by comparison results of using of the different exchange-correlation functional within the density functional theory. All pseudopotentials are fitted by the fine approximation functions and can be applied for molecular dynamics tasks.
Graphical abstract</description><subject>Applications of Nonlinear Dynamics and Chaos Theory</subject><subject>Atomic</subject><subject>Buckminsterfullerene</subject><subject>Density functional theory</subject><subject>Dependence</subject><subject>Fullerenes</subject><subject>Mathematical analysis</subject><subject>Molecular</subject><subject>Molecular dynamics</subject><subject>Optical and Plasma Physics</subject><subject>Physical Chemistry</subject><subject>Physics</subject><subject>Physics and Astronomy</subject><subject>Pseudopotentials</subject><subject>Quantum Information Technology</subject><subject>Quantum Physics</subject><subject>Regular Article</subject><subject>Spectroscopy/Spectrometry</subject><subject>Spintronics</subject><subject>Topical Issue: Atomic Cluster Collisions</subject><issn>1434-6060</issn><issn>1434-6079</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2018</creationdate><recordtype>article</recordtype><recordid>eNp9kEtOwzAURS0EEqWwAUaWGELAfv40GaKKn1SJSRlbqfMMidI42MmgO2DMClgLS2ElJC2CGZP30733SYeQU84uOZfsCtuquEJgPE0yBpAlfI9MuBQy0WyW7f_Omh2SoxgrxhgoqSekWr4gXfsCa-od7YbF9XWNARukc81o3hS07CItfRPHw_nFWL_e3j8_2oh94VvfYdOVeR2p82GIqtH2dR5osWnydWkjbfvQ-ojxmBy4QYYnP31Knm5vlvP7ZPF49zC_XiQWhOQJ2JSB1kXGneYpwzxnwiklQRbCWQ165QBSNXOgrEol8JXWVllIBw4SXSam5GyX2wb_2mPsTOX70AwvDXDBM5BC80EFO5UNPsaAzrShXOdhYzgzI1MzMjVbpmbL1IwmsTPFQdw8Y_iL_sf1DWQue4c</recordid><startdate>20181101</startdate><enddate>20181101</enddate><creator>Agapev, Kirill B.</creator><creator>Vrubel, Ivan I.</creator><creator>Polozkov, Roman G.</creator><creator>Ivanov, Vadim K.</creator><general>Springer Berlin Heidelberg</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope></search><sort><creationdate>20181101</creationdate><title>The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes</title><author>Agapev, Kirill B. ; Vrubel, Ivan I. ; Polozkov, Roman G. ; Ivanov, Vadim K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c2341-2c80266d91f6180eaa03f55424d3fc626bf22857f25c58421b66c5c281404ef93</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2018</creationdate><topic>Applications of Nonlinear Dynamics and Chaos Theory</topic><topic>Atomic</topic><topic>Buckminsterfullerene</topic><topic>Density functional theory</topic><topic>Dependence</topic><topic>Fullerenes</topic><topic>Mathematical analysis</topic><topic>Molecular</topic><topic>Molecular dynamics</topic><topic>Optical and Plasma Physics</topic><topic>Physical Chemistry</topic><topic>Physics</topic><topic>Physics and Astronomy</topic><topic>Pseudopotentials</topic><topic>Quantum Information Technology</topic><topic>Quantum Physics</topic><topic>Regular Article</topic><topic>Spectroscopy/Spectrometry</topic><topic>Spintronics</topic><topic>Topical Issue: Atomic Cluster Collisions</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Agapev, Kirill B.</creatorcontrib><creatorcontrib>Vrubel, Ivan I.</creatorcontrib><creatorcontrib>Polozkov, Roman G.</creatorcontrib><creatorcontrib>Ivanov, Vadim K.</creatorcontrib><collection>CrossRef</collection><jtitle>The European physical journal. D, Atomic, molecular, and optical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Agapev, Kirill B.</au><au>Vrubel, Ivan I.</au><au>Polozkov, Roman G.</au><au>Ivanov, Vadim K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes</atitle><jtitle>The European physical journal. D, Atomic, molecular, and optical physics</jtitle><stitle>Eur. Phys. J. D</stitle><date>2018-11-01</date><risdate>2018</risdate><volume>72</volume><issue>11</issue><artnum>196</artnum><issn>1434-6060</issn><eissn>1434-6079</eissn><abstract>The model pseudopotentials of C
60
−
, C
60
and C
60
+
have been constructed on the base of the total electrostatic potentials obtained as a result of ab initio-based calculations. The radial distance dependence of the pseudopotential is obtained by averaging with respect to the spherical angles of the total electrostatic potential. The role of the electronic correlations is investigated by comparison results of using of the different exchange-correlation functional within the density functional theory. All pseudopotentials are fitted by the fine approximation functions and can be applied for molecular dynamics tasks.
Graphical abstract</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><doi>10.1140/epjd/e2018-90229-1</doi></addata></record> |
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| ispartof | The European physical journal. D, Atomic, molecular, and optical physics, 2018-11, Vol.72 (11), Article 196 |
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| subjects | Applications of Nonlinear Dynamics and Chaos Theory Atomic Buckminsterfullerene Density functional theory Dependence Fullerenes Mathematical analysis Molecular Molecular dynamics Optical and Plasma Physics Physical Chemistry Physics Physics and Astronomy Pseudopotentials Quantum Information Technology Quantum Physics Regular Article Spectroscopy/Spectrometry Spintronics Topical Issue: Atomic Cluster Collisions |
| title | The model of the fullerene C60 and its ions C60+, C60− pseudopotentials for molecular dynamics purposes |
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