Rotational motion of BH{sub 4} units in MBH{sub 4} (M=Li,Na,K) from quasielastic neutron scattering and density functional calculations
We present a combined experimental and theoretical study on the rotational motion of the (BH{sub 4}){sup -} ions in alkaline tetrahydroborides MBH{sub 4}, M=(Li,Na,K). The BH{sub 4} motions are thermally activated and characterized by activation energies in the order of 0.1 eV, typical frequencies a...
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| Veröffentlicht in: | Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2010-06, Vol.81 (21) |
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| container_title | Physical review. B, Condensed matter and materials physics |
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| creator | Remhof, Arndt Martelli, Pascal Friedrichs, Oliver Zuettel, Andreas Lodziana, Zbigniew Institute of Nuclear Physics, Polish Academy of Sciences, ul. Radzikowskiego 152, PL-31-342 Krakow Skripov, Alexander V. Embs, Jan Peter Straessle, Thierry |
| description | We present a combined experimental and theoretical study on the rotational motion of the (BH{sub 4}){sup -} ions in alkaline tetrahydroborides MBH{sub 4}, M=(Li,Na,K). The BH{sub 4} motions are thermally activated and characterized by activation energies in the order of 0.1 eV, typical frequencies are in the terahertz range at temperatures of about 400 K. In the cubic NaBH{sub 4} and KBH{sub 4} phases and in the high-temperature phase of LiBH{sub 4}, the motion of the (BH{sub 4}){sup -} ion is dominated by 90 deg. reorientations while it displays a threefold jump behavior in the low-temperature phase of LiBH{sub 4}. The experimental results are discussed on the basis of density functional theory calculations, revealing the potential-energy landscape of a (BH{sub 4}){sup -} subunit in the crystalline matrix and relating the hydrogen dynamics to the structural properties of the respective compounds. |
| doi_str_mv | 10.1103/PHYSREVB.81.214304 |
| format | Article |
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Radzikowskiego 152, PL-31-342 Krakow ; Skripov, Alexander V. ; Embs, Jan Peter ; Straessle, Thierry</creator><creatorcontrib>Remhof, Arndt ; Martelli, Pascal ; Friedrichs, Oliver ; Zuettel, Andreas ; Lodziana, Zbigniew ; Institute of Nuclear Physics, Polish Academy of Sciences, ul. Radzikowskiego 152, PL-31-342 Krakow ; Skripov, Alexander V. ; Embs, Jan Peter ; Straessle, Thierry</creatorcontrib><description>We present a combined experimental and theoretical study on the rotational motion of the (BH{sub 4}){sup -} ions in alkaline tetrahydroborides MBH{sub 4}, M=(Li,Na,K). The BH{sub 4} motions are thermally activated and characterized by activation energies in the order of 0.1 eV, typical frequencies are in the terahertz range at temperatures of about 400 K. In the cubic NaBH{sub 4} and KBH{sub 4} phases and in the high-temperature phase of LiBH{sub 4}, the motion of the (BH{sub 4}){sup -} ion is dominated by 90 deg. reorientations while it displays a threefold jump behavior in the low-temperature phase of LiBH{sub 4}. The experimental results are discussed on the basis of density functional theory calculations, revealing the potential-energy landscape of a (BH{sub 4}){sup -} subunit in the crystalline matrix and relating the hydrogen dynamics to the structural properties of the respective compounds.</description><identifier>ISSN: 1098-0121</identifier><identifier>EISSN: 1550-235X</identifier><identifier>DOI: 10.1103/PHYSREVB.81.214304</identifier><language>eng</language><publisher>United States</publisher><subject>ACTIVATION ENERGY ; ALKALI METAL COMPOUNDS ; BORON COMPOUNDS ; BORON HYDRIDES ; CALCULATION METHODS ; CHARGED PARTICLES ; CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY ; DENSITY FUNCTIONAL METHOD ; DIRECT REACTIONS ; ELEMENTS ; ENERGY ; ENERGY RANGE ; EV RANGE ; HYDRIDES ; HYDROGEN ; HYDROGEN COMPOUNDS ; IONS ; LITHIUM COMPOUNDS ; NONMETALS ; NUCLEAR REACTIONS ; POTASSIUM COMPOUNDS ; POTENTIAL ENERGY ; QUASI-ELASTIC SCATTERING ; QUASI-FREE REACTIONS ; SCATTERING ; SODIUM COMPOUNDS ; TEMPERATURE RANGE ; TEMPERATURE RANGE 0273-0400 K ; VARIATIONAL METHODS</subject><ispartof>Physical review. 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In the cubic NaBH{sub 4} and KBH{sub 4} phases and in the high-temperature phase of LiBH{sub 4}, the motion of the (BH{sub 4}){sup -} ion is dominated by 90 deg. reorientations while it displays a threefold jump behavior in the low-temperature phase of LiBH{sub 4}. The experimental results are discussed on the basis of density functional theory calculations, revealing the potential-energy landscape of a (BH{sub 4}){sup -} subunit in the crystalline matrix and relating the hydrogen dynamics to the structural properties of the respective compounds.</description><subject>ACTIVATION ENERGY</subject><subject>ALKALI METAL COMPOUNDS</subject><subject>BORON COMPOUNDS</subject><subject>BORON HYDRIDES</subject><subject>CALCULATION METHODS</subject><subject>CHARGED PARTICLES</subject><subject>CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY</subject><subject>DENSITY FUNCTIONAL METHOD</subject><subject>DIRECT REACTIONS</subject><subject>ELEMENTS</subject><subject>ENERGY</subject><subject>ENERGY RANGE</subject><subject>EV RANGE</subject><subject>HYDRIDES</subject><subject>HYDROGEN</subject><subject>HYDROGEN COMPOUNDS</subject><subject>IONS</subject><subject>LITHIUM COMPOUNDS</subject><subject>NONMETALS</subject><subject>NUCLEAR REACTIONS</subject><subject>POTASSIUM COMPOUNDS</subject><subject>POTENTIAL ENERGY</subject><subject>QUASI-ELASTIC SCATTERING</subject><subject>QUASI-FREE REACTIONS</subject><subject>SCATTERING</subject><subject>SODIUM COMPOUNDS</subject><subject>TEMPERATURE RANGE</subject><subject>TEMPERATURE RANGE 0273-0400 K</subject><subject>VARIATIONAL METHODS</subject><issn>1098-0121</issn><issn>1550-235X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNqNjU1LAzEURYMoWD_-gKsHbhQ6Y16SgZmFm0rLgFakiuiqxDSjkTTBeclCxLV_21EKbl3dw-VyLmNHyEtELs9u2sfbxfR-UtZYClSSqy02wqrihZDVw_bAvKkLjgJ32R7RK-eoGiVG7GsRk04uBu1hHX8AYgeT9oPyE6hPyMElAhdg_tedzM-v3Phajy9PoevjGt6yJme9puQMBJtTP2jI6JRs78Iz6LCClQ3k0jt0OZjNn9HeZP_7Tgdsp9Oe7OEm99nxbHp30RZxkC7JuGTNi4khWJOWAmXdCIXyf6tvzwpaXA</recordid><startdate>20100601</startdate><enddate>20100601</enddate><creator>Remhof, Arndt</creator><creator>Martelli, Pascal</creator><creator>Friedrichs, Oliver</creator><creator>Zuettel, Andreas</creator><creator>Lodziana, Zbigniew</creator><creator>Institute of Nuclear Physics, Polish Academy of Sciences, ul. 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Radzikowskiego 152, PL-31-342 Krakow</creatorcontrib><creatorcontrib>Skripov, Alexander V.</creatorcontrib><creatorcontrib>Embs, Jan Peter</creatorcontrib><creatorcontrib>Straessle, Thierry</creatorcontrib><collection>OSTI.GOV</collection><jtitle>Physical review. B, Condensed matter and materials physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Remhof, Arndt</au><au>Martelli, Pascal</au><au>Friedrichs, Oliver</au><au>Zuettel, Andreas</au><au>Lodziana, Zbigniew</au><au>Institute of Nuclear Physics, Polish Academy of Sciences, ul. Radzikowskiego 152, PL-31-342 Krakow</au><au>Skripov, Alexander V.</au><au>Embs, Jan Peter</au><au>Straessle, Thierry</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Rotational motion of BH{sub 4} units in MBH{sub 4} (M=Li,Na,K) from quasielastic neutron scattering and density functional calculations</atitle><jtitle>Physical review. B, Condensed matter and materials physics</jtitle><date>2010-06-01</date><risdate>2010</risdate><volume>81</volume><issue>21</issue><issn>1098-0121</issn><eissn>1550-235X</eissn><abstract>We present a combined experimental and theoretical study on the rotational motion of the (BH{sub 4}){sup -} ions in alkaline tetrahydroborides MBH{sub 4}, M=(Li,Na,K). The BH{sub 4} motions are thermally activated and characterized by activation energies in the order of 0.1 eV, typical frequencies are in the terahertz range at temperatures of about 400 K. In the cubic NaBH{sub 4} and KBH{sub 4} phases and in the high-temperature phase of LiBH{sub 4}, the motion of the (BH{sub 4}){sup -} ion is dominated by 90 deg. reorientations while it displays a threefold jump behavior in the low-temperature phase of LiBH{sub 4}. The experimental results are discussed on the basis of density functional theory calculations, revealing the potential-energy landscape of a (BH{sub 4}){sup -} subunit in the crystalline matrix and relating the hydrogen dynamics to the structural properties of the respective compounds.</abstract><cop>United States</cop><doi>10.1103/PHYSREVB.81.214304</doi></addata></record> |
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| subjects | ACTIVATION ENERGY ALKALI METAL COMPOUNDS BORON COMPOUNDS BORON HYDRIDES CALCULATION METHODS CHARGED PARTICLES CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY DENSITY FUNCTIONAL METHOD DIRECT REACTIONS ELEMENTS ENERGY ENERGY RANGE EV RANGE HYDRIDES HYDROGEN HYDROGEN COMPOUNDS IONS LITHIUM COMPOUNDS NONMETALS NUCLEAR REACTIONS POTASSIUM COMPOUNDS POTENTIAL ENERGY QUASI-ELASTIC SCATTERING QUASI-FREE REACTIONS SCATTERING SODIUM COMPOUNDS TEMPERATURE RANGE TEMPERATURE RANGE 0273-0400 K VARIATIONAL METHODS |
| title | Rotational motion of BH{sub 4} units in MBH{sub 4} (M=Li,Na,K) from quasielastic neutron scattering and density functional calculations |
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