{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T18:22:04Z","timestamp":1792693324835,"version":"4.5.0"},"reference-count":70,"publisher":"Wiley","issue":"11","license":[{"start":{"date-parts":[[2013,6,3]],"date-time":"2013-06-03T00:00:00Z","timestamp":1370217600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2013,8,5]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The noble gas binding ability of CN<jats:sub>3<\/jats:sub>Be<jats:sub>3<\/jats:sub><jats:sup>+<\/jats:sup> clusters was assessed both by ab intio and density functional studies. The global minimum structure of the CN<jats:sub>3<\/jats:sub>Be<jats:sub>3<\/jats:sub><jats:sup>+<\/jats:sup> cluster binds with four noble\u2010gas (NG) atoms, in which the Be atoms are acting as active centers. The electron transfer from the noble gas to the Be atom plays a key role in binding. The dissociation energy of the Be\uf8ffNG bond gradually increases from He to Rn, maintaining the periodic trend. The HOMO\u2013LUMO gap, an indicator for stability, gives additional insight into these NG\u2010bound clusters. The temperature at which the NG\u2010binding process is thermodynamically feasible was identified. In addition, we investigated the stability of two new neutral NG compounds, (NG)BeSe and (NG)BeTe, and found them to be suitable candidates to be detected experimentally such as (NG)BeO and (NG)BeS. The dissociation energies of the Be\uf8ffNG bond in monocationic analogues of (NG)BeY (Y=O, S, Se, Te) were found to be larger than in the corresponding neutral counter\u2010parts. Finally, the higher the positive charge on the Be atoms, the higher the dissociation energy for the Be\uf8ffNG bond becomes.<\/jats:p>","DOI":"10.1002\/cphc.201300357","type":"journal-article","created":{"date-parts":[[2013,6,3]],"date-time":"2013-06-03T16:29:34Z","timestamp":1370276974000},"page":"2511-2517","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":43,"title":["Structure and Stability of (NG)<sub><i>n<\/i><\/sub>CN<sub>3<\/sub>Be<sub>3<\/sub><sup>+<\/sup> Clusters and Comparison with (NG)BeY<sup>0\/+<\/sup>"],"prefix":"10.1002","volume":"14","author":[{"given":"Sudip","family":"Pan","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Said","family":"Jalife","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"R. Mahesh","family":"Kumar","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Venkatesan","family":"Subramanian","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gabriel","family":"Merino","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pratim K.","family":"Chattaraj","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2013,6,3]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.19240372606"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja01332a016"},{"key":"e_1_2_6_3_2","volume":"218","author":"Bartlett N.","year":"1962","journal-title":"Proc. Chem. Soc."},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0010-8545(99)00190-3"},{"key":"e_1_2_6_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/ic50055a038"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.140.3570.974-a"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1038\/243030a0"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0898-8838(08)60149-X"},{"key":"e_1_2_6_9_2","doi-asserted-by":"publisher","DOI":"10.1007\/3-540-52124-0_2"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp9936751"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.469632"},{"key":"e_1_2_6_12_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.475042"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja981032d"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.476599"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1099-0682(199905)1999:5<729::AID-EJIC729>3.0.CO;2-M"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja9932784"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp9936751"},{"key":"e_1_2_6_18_2","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3757(20010417)113:8<1465::AID-ANGE1465>3.0.CO;2-J"},{"key":"e_1_2_6_18_3","doi-asserted-by":"publisher","DOI":"10.1002\/1521-3773(20010417)40:8<1419::AID-ANIE1419>3.0.CO;2-J"},{"key":"e_1_2_6_19_2","first-page":"7","volume":"18","author":"Gerber R. B.","year":"2005","journal-title":"Bull. Israel Chem. Soc."},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1403338"},{"key":"e_1_2_6_21_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2753483"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2165650"},{"key":"e_1_2_6_23_2","doi-asserted-by":"publisher","DOI":"10.1126\/science.259.5100.1428"},{"key":"e_1_2_6_24_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0027243"},{"key":"e_1_2_6_25_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200700467"},{"key":"e_1_2_6_26_2","unstructured":"\u00a0"},{"key":"e_1_2_6_27_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200801399"},{"key":"e_1_2_6_28_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200800934"},{"key":"e_1_2_6_29_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.pss.2005.07.005"},{"key":"e_1_2_6_30_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.2746033"},{"key":"e_1_2_6_31_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.3126777"},{"key":"e_1_2_6_32_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.456720"},{"key":"e_1_2_6_33_2","doi-asserted-by":"publisher","DOI":"10.1039\/c0nj00040j"},{"key":"e_1_2_6_34_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00254a005"},{"key":"e_1_2_6_35_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00232a009"},{"key":"e_1_2_6_36_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.457989"},{"key":"e_1_2_6_37_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00167a020"},{"key":"e_1_2_6_38_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(94)00697-0"},{"key":"e_1_2_6_39_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200803252"},{"key":"e_1_2_6_39_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200803252"},{"key":"e_1_2_6_40_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja805990h"},{"key":"e_1_2_6_41_2","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp41244f"},{"key":"e_1_2_6_42_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0743673"},{"key":"e_1_2_6_43_2","doi-asserted-by":"publisher","DOI":"10.1002\/hlca.200790135"},{"key":"e_1_2_6_44_2","doi-asserted-by":"publisher","DOI":"10.1021\/jz100676g"},{"key":"e_1_2_6_45_2","doi-asserted-by":"publisher","DOI":"10.1255\/ejms.1151"},{"key":"e_1_2_6_46_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp903266a"},{"key":"e_1_2_6_47_2","doi-asserted-by":"publisher","DOI":"10.1039\/C0CP01488E"},{"key":"e_1_2_6_48_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00080a069"},{"key":"e_1_2_6_49_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(89)87057-5"},{"key":"e_1_2_6_50_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp311901a"},{"key":"e_1_2_6_51_2","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp24004a"},{"key":"e_1_2_6_52_2","doi-asserted-by":"publisher","DOI":"10.1002\/chem.201203245"},{"key":"e_1_2_6_53_2","doi-asserted-by":"publisher","DOI":"10.1039\/c2cp41822c"},{"key":"e_1_2_6_54_2","doi-asserted-by":"publisher","DOI":"10.1039\/b810189b"},{"key":"e_1_2_6_55_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.46.618"},{"key":"e_1_2_6_56_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.77.3865"},{"key":"e_1_2_6_57_2","unstructured":"Gaussian 09 (Revision A.1) M. J. Frisch G. W. Trucks H. B. Schlegel G. E. Scuseria M. A. Robb J. R. Cheeseman G. Scalmani V. Barone B. Mennucci G. A. Petersson H. Nakatsuji M. Caricato X. Li H. P. Hratchian A. F. Izmaylov J. Bloino G. Zheng J. L. Sonnenberg M. Hada M. Ehara K. Toyota R. Fukuda J. Hasegawa M. Ishida T. Nakajima Y. Honda O. Kitao H. Nakai T. Vreven J. A. Montgomery Jr. J. E. Peralta F. Ogliaro M. Bearpark J. J. Heyd E. Brothers K. N. Kudin V. N. Staroverov R. Kobayashi J. Normand K. Raghavachari A. Rendell J. C. Burant S. S. Iyengar J. Tomasi M. Cossi N. Rega J. M. Millam M. Klene J. E. Knox J. B. Cross V. Bakken C. Adamo J. Jaramillo R. Gomperts R. E. Stratmann O. Yazyev A. J. Austin R. Cammi C. Pomelli J. W. Ochterski R. L. Martin K. Morokuma V. G. Zakrzewski G. A. Voth P. Salvador J. J. Dannenberg S. Dapprich A. D. Daniels \u00d6. Farkas J. B. Foresman J. V. Ortiz J. Cioslowski and D. J. Fox Gaussian Inc. Wallingford CT 2009.."},{"key":"e_1_2_6_58_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1622924"},{"key":"e_1_2_6_59_2","doi-asserted-by":"publisher","DOI":"10.1016\/0040-4020(68)88057-3"},{"key":"e_1_2_6_60_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.22885"},{"key":"e_1_2_6_61_2","unstructured":"We expressed the dissociation energy reaction enthalpy and free energy for thenth NG atom attached to (NG)n\u20101CN3Be3+clusters using equation: NG+(NG)n\u20101CN3Be3+=(NG)nCN3Be3+rather than average one using equation:n(NG)+CN3Be3+=(NG)nCN3Be3+to understand the exact scenario for the incoming NG atom trying to bind to CN3Be3+clusters with NG atoms bound."},{"key":"e_1_2_6_62_2","doi-asserted-by":"publisher","DOI":"10.1016\/0092-640X(83)90020-7"},{"key":"e_1_2_6_63_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp9528121"},{"key":"e_1_2_6_64_2","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(91)90340-F"},{"key":"e_1_2_6_65_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00739a008"},{"key":"e_1_2_6_66_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0040-4039(00)71367-0"},{"key":"e_1_2_6_67_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00212a020"},{"key":"e_1_2_6_68_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0040-4039(00)80623-1"}],"container-title":["ChemPhysChem"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fcphc.201300357","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/cphc.201300357","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T15:53:16Z","timestamp":1760370796000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/cphc.201300357"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,6,3]]},"references-count":70,"journal-issue":{"issue":"11","published-print":{"date-parts":[[2013,8,5]]}},"alternative-id":["10.1002\/cphc.201300357"],"URL":"https:\/\/doi.org\/10.1002\/cphc.201300357","archive":["Portico"],"relation":{},"ISSN":["1439-4235","1439-7641"],"issn-type":[{"value":"1439-4235","type":"print"},{"value":"1439-7641","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,6,3]]},"assertion":[{"value":"2013-04-09","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2013-06-03","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}