Theoretical study of hydrogenated tetrahedral aluminum clusters
We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al4) cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these hydrides increases as more hydrogen atoms are adsorbed, while...
Saved in:
| Published in: | International journal of quantum chemistry Vol. 111; no. 14; pp. 3548 - 3555 |
|---|---|
| Main Authors: | , , , , , |
| Format: | Journal Article |
| Language: | English |
| Published: |
Hoboken
Wiley Subscription Services, Inc., A Wiley Company
15-11-2011
|
| Subjects: | |
| Online Access: | Get full text |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Abstract | We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al4) cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al – H bonds decreases. We also analyze and discuss the chemical bonds of those clusters by using recently developed method based on the electronic stress tensor. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
|---|---|
| AbstractList | We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al
4
) cluster using
ab initio
quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al – H bonds decreases. We also analyze and discuss the chemical bonds of those clusters by using recently developed method based on the electronic stress tensor. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al4) cluster using ab initio quantum chemical calculation. Our calculation of binding energies of the aluminum hydrides reveals that stability of these hydrides increases as more hydrogen atoms are adsorbed, while stability of Al – H bonds decreases. We also analyze and discuss the chemical bonds of those clusters by using recently developed method based on the electronic stress tensor. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
| Author | Ichikawa, Kazuhide Watanabe, Kouhei Szarek, Paweł Wagatsuma, Ayumu Ikeda, Yuji Tachibana, Akitomo |
| Author_xml | – sequence: 1 givenname: Kazuhide surname: Ichikawa fullname: Ichikawa, Kazuhide organization: Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan – sequence: 2 givenname: Yuji surname: Ikeda fullname: Ikeda, Yuji organization: Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan – sequence: 3 givenname: Ayumu surname: Wagatsuma fullname: Wagatsuma, Ayumu organization: Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan – sequence: 4 givenname: Kouhei surname: Watanabe fullname: Watanabe, Kouhei organization: Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan – sequence: 5 givenname: Paweł surname: Szarek fullname: Szarek, Paweł organization: Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, Wrocław 50-370, Poland – sequence: 6 givenname: Akitomo surname: Tachibana fullname: Tachibana, Akitomo email: akitomo@scl.kyoto-u.ac.jp organization: Department of Micro Engineering, Kyoto University, Kyoto 606-8501, Japan |
| BookMark | eNp1j7tOwzAARS1UJNrCwB9kZUjrV2xnQqWCgqh4SKnazXJimwbSBOxEkL_HUGBjusM990pnBAZ1UxsAThGcIAjx9K1TE4wFFQdgiGDKY8rQZgCGoYMxZ1AcgZH3zxBCRhgfgvNsaxpn2rJQVeTbTvdRY6Ntr13zZGrVGh21pnVqa7QLhKq6XVl3u6ioOt8a54_BoVWVNyc_OQarq8tsfh0v7xc389kyLigUIha5Sq1NMbXaYmIgEQVDlGCqU8VzVBiFEQsFJ5TjVGlBiMpFIhhMMAoPZAzO9r-Fa7x3xspXV-6U6yWC8stcBnP5bR7Y6Z59LyvT_w_Kx9XsdxHvF2WQ-vhbKPciGSc8keu7hVzf0gecbS4kIp9Rwmuq |
| CitedBy_id | crossref_primary_10_1103_PhysRevMaterials_4_023608 crossref_primary_10_7567_JJAP_55_08PE01 crossref_primary_10_1016_j_ijhydene_2016_09_011 crossref_primary_10_1002_jcc_24409 crossref_primary_10_1016_j_jallcom_2016_01_151 crossref_primary_10_1063_1_4774037 crossref_primary_10_1007_s00214_011_1044_3 crossref_primary_10_1002_jcc_23920 crossref_primary_10_3390_ma14112898 crossref_primary_10_1002_jcc_26868 crossref_primary_10_1021_acs_chemmater_2c00304 crossref_primary_10_1002_qua_25073 |
| Cites_doi | 10.1103/PhysRevLett.50.697 10.1063/1.2973634 10.1002/qua.20258 10.1063/1.3072369 10.1063/1.460367 10.1063/1.440457 10.1016/0301-0104(93)80203-L 10.1103/PhysRevA.67.063205 10.1103/PhysRevB.34.8305 10.1126/science.1133767 10.1103/PhysRevB.75.195403 10.1103/PhysRevA.80.062507 10.1103/PhysRevB.37.10176 10.1063/1.3098140 10.1103/PhysRevLett.67.224 10.1007/s00894-007-0215-6 10.1103/PhysRevLett.100.206405 10.1103/PhysRevB.32.3780 10.1016/j.theochem.2009.11.018 10.1063/1.2214719 10.1103/PhysRevB.45.13244 10.1016/0263-7855(96)00018-5 10.1021/jp000967p 10.1021/ja0700404 10.1103/PhysRevB.65.045406 10.1103/PhysRevB.61.8433 10.1063/1.1384012 10.1063/1.470438 10.1007/s00894-005-0260-y 10.1103/PhysRevB.40.2980 10.1063/1.1484385 10.1103/PhysRevB.34.8296 10.1016/j.chemphys.2006.04.015 10.1007/s002140050490 10.1103/PhysRevB.65.224117 10.1002/jcc.540111013 10.1016/j.theochem.2009.08.026 |
| ContentType | Journal Article |
| Copyright | Copyright © 2010 Wiley Periodicals, Inc. |
| Copyright_xml | – notice: Copyright © 2010 Wiley Periodicals, Inc. |
| DBID | BSCLL AAYXX CITATION |
| DOI | 10.1002/qua.22848 |
| DatabaseName | Istex CrossRef |
| DatabaseTitle | CrossRef |
| DatabaseTitleList | CrossRef |
| DeliveryMethod | fulltext_linktorsrc |
| Discipline | Chemistry |
| EISSN | 1097-461X |
| EndPage | 3555 |
| ExternalDocumentID | 10_1002_qua_22848 QUA22848 ark_67375_WNG_WK4P2TXB_1 |
| Genre | article |
| GroupedDBID | -~X .3N .GA .Y3 05W 0R~ 10A 1L6 1OB 1OC 1ZS 31~ 33P 3SF 3WU 4.4 4ZD 50Y 50Z 51W 51X 52M 52N 52O 52P 52S 52T 52U 52W 52X 5GY 5VS 66C 702 7PT 8-0 8-1 8-3 8-4 8-5 8UM 930 A03 AAESR AAEVG AAHHS AANLZ AAONW AASGY AAXRX AAZKR ABCQN ABCUV ABDBF ABIJN ABJNI ABPVW ACAHQ ACBWZ ACCFJ ACCZN ACGFO ACGFS ACIWK ACNCT ACPOU ACXBN ACXQS ADBBV ADEOM ADIZJ ADKYN ADMGS ADOZA ADXAS ADZMN ADZOD AEEZP AEGXH AEIGN AEIMD AENEX AEQDE AEUQT AEUYR AFBPY AFFPM AFGKR AFPWT AFZJQ AHBTC AIAGR AITYG AIURR AIWBW AJBDE AJXKR ALAGY ALMA_UNASSIGNED_HOLDINGS ALUQN AMBMR AMYDB ASPBG ATUGU AUFTA AVWKF AZBYB AZFZN AZVAB BAFTC BDRZF BFHJK BHBCM BMNLL BMXJE BNHUX BROTX BRXPI BSCLL BY8 CS3 D-E D-F DCZOG DPXWK DR1 DR2 DRFUL DRSTM DU5 EBS EJD ESX F00 F01 F04 F5P FEDTE G.N GNP GODZA H.T H.X HBH HF~ HGLYW HHY HHZ HVGLF HZ~ I-F IX1 J0M JPC KQQ LATKE LAW LC2 LC3 LEEKS LH4 LITHE LOXES LP6 LP7 LUTES LW6 LYRES MEWTI MK4 MRFUL MRSTM MSFUL MSSTM MXFUL MXSTM N04 N05 N9A NF~ NNB O66 O9- OIG P2P P2W P2X P4D Q.N Q11 QB0 QRW R.K RNS ROL RWI RWK RX1 SUPJJ TN5 TUS UB1 UPT V2E V8K W8V W99 WBFHL WBKPD WH7 WIB WIH WIK WJL WOHZO WQJ WRC WXSBR WYISQ XG1 XPP XV2 ZZTAW ~IA ~WT AAMNL AAYXX CITATION |
| ID | FETCH-LOGICAL-c4088-8ba9ff924fdf23e038c614324d9a7b1cea21623e734729ad833ab858605214083 |
| IEDL.DBID | 33P |
| ISSN | 0020-7608 |
| IngestDate | Thu Nov 21 21:44:53 EST 2024 Sat Aug 24 00:41:57 EDT 2024 Wed Oct 30 09:48:40 EDT 2024 |
| IsDoiOpenAccess | false |
| IsOpenAccess | true |
| IsPeerReviewed | true |
| IsScholarly | true |
| Issue | 14 |
| Language | English |
| LinkModel | DirectLink |
| MergedId | FETCHMERGED-LOGICAL-c4088-8ba9ff924fdf23e038c614324d9a7b1cea21623e734729ad833ab858605214083 |
| Notes | ArticleID:QUA22848 istex:5F7DC3A7F89F60610B6AC555F160EAC1A9859C92 ark:/67375/WNG-WK4P2TXB-1 |
| OpenAccessLink | http://arxiv.org/pdf/1107.0793.pdf |
| PageCount | 8 |
| ParticipantIDs | crossref_primary_10_1002_qua_22848 wiley_primary_10_1002_qua_22848_QUA22848 istex_primary_ark_67375_WNG_WK4P2TXB_1 |
| PublicationCentury | 2000 |
| PublicationDate | 15 November 2011 |
| PublicationDateYYYYMMDD | 2011-11-15 |
| PublicationDate_xml | – month: 11 year: 2011 text: 15 November 2011 day: 15 |
| PublicationDecade | 2010 |
| PublicationPlace | Hoboken |
| PublicationPlace_xml | – name: Hoboken |
| PublicationTitle | International journal of quantum chemistry |
| PublicationTitleAlternate | Int. J. Quantum Chem |
| PublicationYear | 2011 |
| Publisher | Wiley Subscription Services, Inc., A Wiley Company |
| Publisher_xml | – name: Wiley Subscription Services, Inc., A Wiley Company |
| References | Folland, N. O. Phys Rev B 1986, 34, 8305. Tachibana, A. Theor Chem Acc 1999, 102, 188. Tachibana, A. J Mol Struct (THEOCHEM) 2010, 943, 138. Nielsen, O. H.; Martin, R. M. Phys Rev B 1985, 32, 3780. Bader, R. F. W. J Chem Phys 1980, 73, 2871. Tao, J.; Vignale, G.; Tokatly, I. V. Phys Rev Lett 2008, 100, 206405. Ayers, P. W.; Jenkins, S. J Chem Phys 2009, 130, 154104. Szarek, P.; Tachibana, A. J Mol Model 2007, 13, 651. Binning, R. C., Jr.; Curtiss, L. A. J Comp Chem 1990, 11, 1206. Kawamura, H.; Kumar, V.; Sun, Q.; Kawazoe, Y. Phys Rev 2001, B65, 045406. Li, X.; Grubisic, A.; Stokes, S. T.; Cordes, J.; Gantefor, G. F.; Bowen, K. H.; Kiran, B.; Willis, M.; Jena, P.; Burgert, R.; Schnockel, H. Science 2007, 315, 356. Curtiss, L. A.; McGrath, M. P.; Blaudeau, J.-P.; Davis, N. E.; Binning, R. C., Jr.; Radom, L. J Chem Phys 1995, 103, 6104. Szarek, P.; Urakami, K.; Zhou, C.; Cheng, H.; Tachibana, A. J Chem Phys 2009, 130, 084111. Tachibana, A. J Chem Phys 2001, 115, 3497. Hamann, D. R. Phys Rev B 1989, 40, 2980. Jones, R. O. Phys Rev Lett 1991, 67, 224. Szarek, P.; Sueda, Y.; Tachibana, A. J Chem Phys 2008, 129, 094102. Read, C.; Petrovic, J.; Ordaz, G.; Satyapal, S. Mater Res Soc Symp Proc 2006, 885A, 125. Goldberg, A.; Yarovsky, I. Phys Rev B 2007, 75, 195403. Morante, S.; Rossi, G. C.; Testa, M. J Chem Phys 2006, 125, 034101. Moc, J.; Bober, K.; Mierzwicki, K. Chem Phys 2006, 327, 247. Tachibana, A. Int J Quant Chem 2004, 100, 981. Pendás, A. M. J Chem Phys 2002, 117, 965. ACIL Tasman and Parsons Brinckerhoff for Australian Government. National hydrogen study, 2003. McGrath, M. P.; Radom, L. J Chem Phys 1991, 94, 511. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Revision B.05, Gaussian, Inc., Pittsburgh PA. 2003. Kawamura, H.; Kumar, V.; Sun, Q.; Kawazoe, Y. Phys Rev 2003, A67, 063205. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244. Godfrey, M. J. Phys Rev B 1988, 37, 10176. Filippetti, A.; Fiorentini, V. Phys Rev B 2000, 61, 8433. Nielsen, O. H.; Martin, R. M. Phys Rev Lett 1983, 50, 697. Ichikawa, K.; Myoraku, T.; Fukushima, A.; Ishihara, Y.; Isaki, R.; Takeguchi, T.; Tachibana, A. J Mol Struct (THEOCHEM) 2009, 915, 1. Humphrey, W.; Dalke, A.; Schulten, K. J Mol Graph 1996, 14, 33. Shen, M.; Liang, C.; Schaefer, H. F., III, Chem Phys 1993, 171, 325. Willis, B. G.; Jensen, K. F. J Phys Chem A 2000, 104, 7881. Grubisic, A. J Am Chem Soc 2007, 129, 5969. Tachibnana, A. J Mol Model 2005, 11, 301. Folland, N. O. Phys Rev B 1986, 34, 8296. Senami, M.; Ichikawa, K.; Doi, K.; Szarek, P.; Nakamura, K.; Tachibana, A. Molecular Regional DFT program package, ver. 3. Tachibana Lab, Kyoto University: Kyoto, 2008. Ichikawa, K.; Tachibana, A. Phys Rev A 2009, 80, 062507. Rogers, C. L.; Rappe, A. M. Phys Rev B 2002, 65, 224117. DeLano, W. L.; The PyMOL Molecular Graphics System. DeLano Scientific LLC: CA. Available at http://www.pymol.org, 2008. 1989; 40 2004; 100 2007; 129 1990; 11 2009; 915 2010; 943 2009; 80 1986; 34 1988; 37 1991; 94 2002; 117 2001; B65 2008 2008; 129 1999; 102 1983; 50 2003 2009; 130 2002 2007; 75 1996; 14 2008; 100 2007; 13 2007; 315 1991; 67 1980; 73 2000; 104 2003; A67 2002; 65 2003; 2 2000; 61 1993; 171 2006; 885A 1995; 103 2006; 327 1992; 45 1985; 32 2001; 115 2005; 11 2006; 125 e_1_2_5_26_2 (e_1_2_5_3_2) 2003 e_1_2_5_27_2 e_1_2_5_24_2 e_1_2_5_47_2 e_1_2_5_25_2 e_1_2_5_46_2 e_1_2_5_22_2 e_1_2_5_45_2 e_1_2_5_23_2 e_1_2_5_44_2 e_1_2_5_20_2 e_1_2_5_43_2 e_1_2_5_42_2 e_1_2_5_29_2 DeLano W. L. (e_1_2_5_28_2) 2008 Senami M. (e_1_2_5_41_2) 2008 e_1_2_5_40_2 e_1_2_5_14_2 Frisch M. J. (e_1_2_5_21_2) 2003 e_1_2_5_37_2 e_1_2_5_13_2 e_1_2_5_38_2 e_1_2_5_9_2 e_1_2_5_16_2 e_1_2_5_35_2 e_1_2_5_8_2 e_1_2_5_15_2 e_1_2_5_36_2 e_1_2_5_7_2 e_1_2_5_10_2 e_1_2_5_33_2 e_1_2_5_6_2 e_1_2_5_34_2 e_1_2_5_5_2 e_1_2_5_12_2 e_1_2_5_31_2 e_1_2_5_4_2 e_1_2_5_11_2 e_1_2_5_32_2 Read C. (e_1_2_5_2_2) 2006; 885 e_1_2_5_18_2 e_1_2_5_17_2 e_1_2_5_39_2 e_1_2_5_19_2 e_1_2_5_30_2 |
| References_xml | – volume: 34 start-page: 8296 year: 1986 publication-title: Phys Rev B – volume: 37 start-page: 10176 year: 1988 publication-title: Phys Rev B – volume: 11 start-page: 301 year: 2005 publication-title: J Mol Model – volume: 129 start-page: 5969 year: 2007 publication-title: J Am Chem Soc – year: 2003 – volume: 115 start-page: 3497 year: 2001 publication-title: J Chem Phys – volume: 102 start-page: 188 year: 1999 publication-title: Theor Chem Acc – volume: 13 start-page: 651 year: 2007 publication-title: J Mol Model – volume: 915 start-page: 1 year: 2009 publication-title: J Mol Struct (THEOCHEM) – volume: 50 start-page: 697 year: 1983 publication-title: Phys Rev Lett – volume: 65 start-page: 224117 year: 2002 publication-title: Phys Rev B – volume: 40 start-page: 2980 year: 1989 publication-title: Phys Rev B – volume: 2 start-page: 211 year: 2003 – volume: 94 start-page: 511 year: 1991 publication-title: J Chem Phys – volume: 100 start-page: 981 year: 2004 publication-title: Int J Quant Chem – volume: 61 start-page: 8433 year: 2000 publication-title: Phys Rev B – volume: 100 start-page: 206405 year: 2008 publication-title: Phys Rev Lett – volume: 104 start-page: 7881 year: 2000 publication-title: J Phys Chem A – volume: 34 start-page: 8305 year: 1986 publication-title: Phys Rev B – volume: 315 start-page: 356 year: 2007 publication-title: Science – volume: 75 start-page: 195403 year: 2007 publication-title: Phys Rev B – volume: 45 start-page: 13244 year: 1992 publication-title: Phys Rev B – volume: 103 start-page: 6104 year: 1995 publication-title: J Chem Phys – volume: 130 start-page: 084111 year: 2009 publication-title: J Chem Phys – start-page: 1327 year: 2002 – volume: 67 start-page: 224 year: 1991 publication-title: Phys Rev Lett – volume: 129 start-page: 094102 year: 2008 publication-title: J Chem Phys – start-page: 105 year: 2002 – volume: 171 start-page: 325 year: 1993 publication-title: Chem Phys – volume: 32 start-page: 3780 year: 1985 publication-title: Phys Rev B – year: 2008 – volume: A67 start-page: 063205 year: 2003 publication-title: Phys Rev – volume: 885A start-page: 125 year: 2006 publication-title: Mater Res Soc Symp Proc – volume: 14 start-page: 33 year: 1996 publication-title: J Mol Graph – volume: 117 start-page: 965 year: 2002 publication-title: J Chem Phys – volume: B65 start-page: 045406 year: 2001 publication-title: Phys Rev – volume: 327 start-page: 247 year: 2006 publication-title: Chem Phys – volume: 125 start-page: 034101 year: 2006 publication-title: J Chem Phys – volume: 943 start-page: 138 year: 2010 publication-title: J Mol Struct (THEOCHEM) – volume: 73 start-page: 2871 year: 1980 publication-title: J Chem Phys – volume: 11 start-page: 1206 year: 1990 publication-title: J Comp Chem – volume: 130 start-page: 154104 year: 2009 publication-title: J Chem Phys – volume: 80 start-page: 062507 year: 2009 publication-title: Phys Rev A – ident: e_1_2_5_30_2 doi: 10.1103/PhysRevLett.50.697 – ident: e_1_2_5_16_2 doi: 10.1063/1.2973634 – ident: e_1_2_5_13_2 doi: 10.1002/qua.20258 – ident: e_1_2_5_17_2 doi: 10.1063/1.3072369 – ident: e_1_2_5_25_2 doi: 10.1063/1.460367 – ident: e_1_2_5_29_2 doi: 10.1063/1.440457 – ident: e_1_2_5_45_2 doi: 10.1016/0301-0104(93)80203-L – ident: e_1_2_5_47_2 doi: 10.1103/PhysRevA.67.063205 – ident: e_1_2_5_33_2 doi: 10.1103/PhysRevB.34.8305 – ident: e_1_2_5_10_2 – ident: e_1_2_5_5_2 doi: 10.1126/science.1133767 – ident: e_1_2_5_7_2 doi: 10.1103/PhysRevB.75.195403 – ident: e_1_2_5_19_2 doi: 10.1103/PhysRevA.80.062507 – ident: e_1_2_5_34_2 doi: 10.1103/PhysRevB.37.10176 – ident: e_1_2_5_40_2 doi: 10.1063/1.3098140 – ident: e_1_2_5_42_2 doi: 10.1103/PhysRevLett.67.224 – ident: e_1_2_5_15_2 doi: 10.1007/s00894-007-0215-6 – volume-title: The PyMOL Molecular Graphics System year: 2008 ident: e_1_2_5_28_2 contributor: fullname: DeLano W. L. – ident: e_1_2_5_39_2 doi: 10.1103/PhysRevLett.100.206405 – ident: e_1_2_5_31_2 doi: 10.1103/PhysRevB.32.3780 – ident: e_1_2_5_20_2 doi: 10.1016/j.theochem.2009.11.018 – ident: e_1_2_5_38_2 doi: 10.1063/1.2214719 – ident: e_1_2_5_23_2 doi: 10.1103/PhysRevB.45.13244 – ident: e_1_2_5_27_2 doi: 10.1016/0263-7855(96)00018-5 – volume-title: ACIL Tasman and Parsons Brinckerhoff for Australian Government year: 2003 ident: e_1_2_5_3_2 – volume-title: Molecular Regional DFT program package, ver. 3 year: 2008 ident: e_1_2_5_41_2 contributor: fullname: Senami M. – ident: e_1_2_5_46_2 doi: 10.1021/jp000967p – ident: e_1_2_5_6_2 doi: 10.1021/ja0700404 – volume: 885 start-page: 125 year: 2006 ident: e_1_2_5_2_2 publication-title: Mater Res Soc Symp Proc contributor: fullname: Read C. – ident: e_1_2_5_43_2 doi: 10.1103/PhysRevB.65.045406 – ident: e_1_2_5_35_2 doi: 10.1103/PhysRevB.61.8433 – ident: e_1_2_5_9_2 doi: 10.1063/1.1384012 – ident: e_1_2_5_26_2 doi: 10.1063/1.470438 – ident: e_1_2_5_14_2 doi: 10.1007/s00894-005-0260-y – ident: e_1_2_5_12_2 – ident: e_1_2_5_22_2 doi: 10.1103/PhysRevB.40.2980 – volume-title: Gaussian 03, Revision B.05 year: 2003 ident: e_1_2_5_21_2 contributor: fullname: Frisch M. J. – ident: e_1_2_5_36_2 doi: 10.1063/1.1484385 – ident: e_1_2_5_32_2 doi: 10.1103/PhysRevB.34.8296 – ident: e_1_2_5_44_2 doi: 10.1016/j.chemphys.2006.04.015 – ident: e_1_2_5_11_2 – ident: e_1_2_5_8_2 doi: 10.1007/s002140050490 – ident: e_1_2_5_37_2 doi: 10.1103/PhysRevB.65.224117 – ident: e_1_2_5_24_2 doi: 10.1002/jcc.540111013 – ident: e_1_2_5_18_2 doi: 10.1016/j.theochem.2009.08.026 – ident: e_1_2_5_4_2 |
| SSID | ssj0006367 |
| Score | 2.0870032 |
| Snippet | We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al4) cluster using ab initio quantum chemical calculation. Our... We report on the structures of aluminum hydrides derived from a tetrahedral aluminum (Al 4 ) cluster using ab initio quantum chemical calculation. Our... |
| SourceID | crossref wiley istex |
| SourceType | Aggregation Database Publisher |
| StartPage | 3548 |
| SubjectTerms | hydrogenated aluminum cluster stress tensor theory of chemical bond wave function analysis |
| Title | Theoretical study of hydrogenated tetrahedral aluminum clusters |
| URI | https://api.istex.fr/ark:/67375/WNG-WK4P2TXB-1/fulltext.pdf https://onlinelibrary.wiley.com/doi/abs/10.1002%2Fqua.22848 |
| Volume | 111 |
| hasFullText | 1 |
| inHoldings | 1 |
| isFullTextHit | |
| isPrint | |
| link | http://sdu.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1dS8MwFA06H_TFb3F-UUTEl7i2adIUH0Tn5kAYAyfbW0jzgaJ22q2g_94kXTf2IAhCH_qQhnK4ufck5JwLwJmMZWzv2EAsiIRRIASkmmiIhI4oiZRKXDugzmPcHdK7lrXJuaq0MKU_xOzAza4Ml6_tAufpuDE3Df0s-GVokqsV-ppdgpNvoN4sCxNEpu1afRgTn1auQn7YmH25UItWLKxfixzVFZn2xr9-bxOsT7mld1MGwxZYUtk2WG1WLd12wHV_Llv0nLGsN9Le87fMRyaODOuU3kRNTPpRMjcjuElcL1nx7om3wvopjHfBU7vVb3bgtIMCFAYRCmnKE63NFktLHSLlIypMOTYcSiY8TgOheBgY_qNiFBmSzSVFiKcUU2IlvWYGtAdq2ShT-8AjVjIviaBY4whxnVLhkzDxsYgU1lzXwWmFJfsojTJYaYkcMoMFc1jUwblDeTaC56_2ZlmM2aB7zwYPUS_sD29ZUAcXDtzfp2KG8buXg78PPQRr7kjYPvgI1CZ5oY7B8lgWJy54fgBxc8Yh |
| link.rule.ids | 315,782,786,1408,27933,27934,46064,46488 |
| linkProvider | Wiley-Blackwell |
| linkToHtml | http://sdu.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV1LSwMxEB5sPdSLb7E-FxHxsna7yWZTEERra6W1FKy0t5DNA0Vtte2C_nuT9EUPgiDsYQ-TsHxMZr4dMt8AnMpYxvaOjR8JIn1cFMKnmmgfCY0pwUqV3Dig2mPc7NLbipXJuZz2woz1IWYFN3syXLy2B9wWpAtz1dDPlF-EJrrSDCxjYhzRNnCg1iwOE0QmA1sDPyYBneoKBWFhtnQhGy1bYL8WWapLM9W1_33gOqxO6KV3PfaHDVhSvU3IladT3bbgqj3vXPSctqzX197ztxz0jSsZ4im9kRqZCKTkwFhwE7teeum7J95SK6kw3IanaqVdrvmTIQq-wCaC-DThJa3NX5aWOkQqQFSYjGxolCzxOCkKxcOioUAqRtjwbC4pQjyhESW2q9fsgHYg2-v31C54xHbNSyJopCOMuE6oCEhYCiKBVaS5zsPJFEz2MdbKYGNV5JAZLJjDIg9nDuaZBR-82stlccQ6zTvWqeNW2O7esGIezh26v2_FDOl3L3t_Nz2GXK390GCN-2Z9H1Zchdg-0QFkR4NUHUJmKNMj50k_DUPKSQ |
| linkToPdf | http://sdu.summon.serialssolutions.com/2.0.0/link/0/eLvHCXMwpV3LSgMxFL3YFtSNb7E-BxFxM3Y6yWRSXIj2YaVSClbaXcjkgaK2te2A_r1J-sKFIAizmEUShsPNuWdC7rkAZzKWsb1j40eCSB8XhfCpJtpHQmNKsFIl1w6o_hg3u7RStTY5V7NamIk_xPzAze4Mx9d2gw-kLixMQz9SfhkacqUZyGEjw61xPkKtOQ0TRKb9WgM_JgGd2QoFYWE-9UcyyllcP3-KVJdlauv_-r4NWJuKS-9mEg2bsKR6W7BSnvV024br9qJu0XPOsl5fe89fctg3gWRkp_TGamz4R8mhGcENc7300ndPvKXWUGG0A0-1artc96ctFHyBDX_4NOElrc0_lpY6RCpAVJh8bESULPE4KQrFw6IRQCpG2KhsLilCPKERJbam16yAdiHb6_fUHnjE1sxLImikI4y4TqgISFgKIoFVpLnOw-kMSzaYOGWwiSdyyAwWzGGRh3OH8nwEH77aq2VxxDrNO9Zp4FbY7t6yYh4uHLi_L8WM5Hcv-38fegLLrUqNPdw3Gwew6o6H7RMdQnY8TNURZEYyPXZx9A3DwMjv |
| openUrl | ctx_ver=Z39.88-2004&ctx_enc=info%3Aofi%2Fenc%3AUTF-8&rfr_id=info%3Asid%2Fsummon.serialssolutions.com&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.atitle=Theoretical+study+of+hydrogenated+tetrahedral+aluminum+clusters&rft.jtitle=International+journal+of+quantum+chemistry&rft.au=Ichikawa%2C+Kazuhide&rft.au=Ikeda%2C+Yuji&rft.au=Wagatsuma%2C+Ayumu&rft.au=Watanabe%2C+Kouhei&rft.date=2011-11-15&rft.pub=Wiley+Subscription+Services%2C+Inc.%2C+A+Wiley+Company&rft.issn=0020-7608&rft.eissn=1097-461X&rft.volume=111&rft.issue=14&rft.spage=3548&rft.epage=3555&rft_id=info:doi/10.1002%2Fqua.22848&rft.externalDBID=10.1002%252Fqua.22848&rft.externalDocID=QUA22848 |
| thumbnail_l | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/lc.gif&issn=0020-7608&client=summon |
| thumbnail_m | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/mc.gif&issn=0020-7608&client=summon |
| thumbnail_s | http://covers-cdn.summon.serialssolutions.com/index.aspx?isbn=/sc.gif&issn=0020-7608&client=summon |