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{"id":1098,"date":"2021-05-19T21:09:32","date_gmt":"2021-05-19T21:09:32","guid":{"rendered":"https:\/\/cedtechjournals.org\/?p=1098"},"modified":"2021-05-19T21:09:36","modified_gmt":"2021-05-19T21:09:36","slug":"the-adsorption-of-some-common-molecular-gases-on-neutral-nine-atom-germanium-phenyl-nanocluster-a-dft-study","status":"publish","type":"post","link":"https:\/\/cedtechjournals.org\/2021\/05\/19\/the-adsorption-of-some-common-molecular-gases-on-neutral-nine-atom-germanium-phenyl-nanocluster-a-dft-study\/","title":{"rendered":"THE ADSORPTION OF SOME COMMON MOLECULAR GASES ON NEUTRAL NINE-ATOM GERMANIUM-PHENYL NANOCLUSTER: A DFT STUDY."},"content":{"rendered":"\n

ABSTRACT<\/strong><\/p>\n\n\n\n

The structural stability, adsorption energy and electronic property characteristics of \u00a0<\/strong>and <\/strong>\u00a0gases on neutral nine-atom germanium-phenyl[Ge9<\/sub>(C6<\/sub>H5<\/sub>)] nanocluster were studied using DFT at CAM-B3LYP method and Lanl2dz basis set. These molecular gases adsorption on neutral nine-atom germanium-phenyl nanocluster were optimized at B3LYP\/Lanl2dz basis set. The structural stability of molecular gas adsorptions on [Ge9<\/sub>(C6<\/sub>H5<\/sub>)] nanocluster were discussed in terms of\u00a0 calculated energy and dipole moment. The adsorption of \u00a0<\/strong>and \u00a0<\/strong>molecules on [Ge9<\/sub>(C6<\/sub>H5<\/sub>)] nanocluster was studied using the above method and\u00a0 basis set. A number of possible different relative orientations of the gas interactions with the neutral nine-atom germanium-phenyl nanocluster were investigated. The adsorption energy of the stable structure , and were calculated to be -14.75, -17.52 and -19.32 eV respectively. This results suggest that the interaction between the molecular gases on [Ge9<\/sub>(C6<\/sub>H5<\/sub>)] nanostructure surface are strong.\u00a0 Also, the electronic properties of the molecular gases on neutral nine-atom germanium-phenyl[Ge9<\/sub>(C6<\/sub>H5<\/sub>)] nanocluster was found to be affected by the adsorption of \u00a0<\/strong>and \u00a0<\/strong>gas . The density of state showed a decrease in the HOMO-LUMO band gap energy change \u00a0of the nanostructure upon the adsorption of\u00a0 \u00a0<\/strong>and \u00a0<\/strong>gasmolecules. Considering these changes in the HOMO-LUMO band gap energy that was calculated to occur during \u00a0<\/strong>and \u00a0<\/strong>adsorption, it is clear that [Ge9<\/sub>(C6<\/sub>H5<\/sub>)] nanocluster is sensitive to and \u00a0<\/strong>adsorption suggesting that [Ge9<\/sub>(C6<\/sub>H5<\/sub>)] nanocluster has potential to act as sensor.<\/p>\n\n\n\n

Keywords<\/strong>: Adsorption Energy, Sensor, First Principle Calculation, HOMO-LUMO, Nanostructure, Band gap, Germanium-\u00a0phenyl.<\/em><\/p>\n\n\n\n

Full Article Pdf<\/a>Download<\/a><\/div>\n\n\n\n

<\/p>\n","protected":false},"excerpt":{"rendered":"

ABSTRACT The structural stability, adsorption energy and electronic property characteristics of \u00a0and \u00a0gases on neutral nine-atom germanium-phenyl[Ge9(C6H5)] nanocluster were studied using DFT at CAM-B3LYP method and Lanl2dz basis set. These molecular gases adsorption on neutral nine-atom germanium-phenyl nanocluster were optimized at B3LYP\/Lanl2dz basis set. The structural stability of molecular gasRead More<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_bbp_topic_count":0,"_bbp_reply_count":0,"_bbp_total_topic_count":0,"_bbp_total_reply_count":0,"_bbp_voice_count":0,"_bbp_anonymous_reply_count":0,"_bbp_topic_count_hidden":0,"_bbp_reply_count_hidden":0,"_bbp_forum_subforum_count":0,"footnotes":""},"categories":[100],"tags":[],"class_list":["post-1098","post","type-post","status-publish","format-standard","hentry","category-international-journal-of-natural-and-applied-science-volume-2-number-1-2021"],"jetpack_featured_media_url":"","yoast_head":"\nTHE ADSORPTION OF SOME COMMON MOLECULAR GASES ON NEUTRAL NINE-ATOM GERMANIUM-PHENYL NANOCLUSTER: A DFT STUDY. - Centre for Educational Development and Technology<\/title>\n<meta name=\"robots\" content=\"noindex, follow\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"THE ADSORPTION OF SOME COMMON MOLECULAR GASES ON NEUTRAL NINE-ATOM GERMANIUM-PHENYL NANOCLUSTER: A DFT STUDY. - Centre for Educational Development and Technology\" \/>\n<meta property=\"og:description\" content=\"ABSTRACT The structural stability, adsorption energy and electronic property characteristics of \u00a0and \u00a0gases on neutral nine-atom germanium-phenyl[Ge9(C6H5)] nanocluster were studied using DFT at CAM-B3LYP method and Lanl2dz basis set. These molecular gases adsorption on neutral nine-atom germanium-phenyl nanocluster were optimized at B3LYP\/Lanl2dz basis set. 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