{"title":"尖端功能化单壁碳纳米管近似研究方法的可靠性","authors":"T. Kar, S. Scheiner","doi":"10.1021/JP3089947","DOIUrl":null,"url":null,"abstract":"Calculations of the full structure and spectra of large nanotubes can be very demanding of computer resources. The advantages and limitations of the cost-effective same level different basis (SLDB) and selected normal modes (SNM) protocols are elucidated for carboxylated (4,4) armchair and (8,0) zigzag single-wall carbon nanotubes (SWNTs) with varying numbers of COOH groups on the tips of the tubes. While armchair-COOH tubes exhibit C═O stretching frequencies in the standard range of 1720–1760 cm–1, zigzag-COOH tubes display a surprising C═O band around 1660 cm–1 with much higher intensity, in addition to the higher-frequency C═O mode. This low-frequency C═O peak is very unusual for a standalone COOH group and is a fingerprint of zigzag tubes.","PeriodicalId":58,"journal":{"name":"The Journal of Physical Chemistry ","volume":null,"pages":null},"PeriodicalIF":2.7810,"publicationDate":"2012-11-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"13","resultStr":"{\"title\":\"Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes\",\"authors\":\"T. Kar, S. Scheiner\",\"doi\":\"10.1021/JP3089947\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Calculations of the full structure and spectra of large nanotubes can be very demanding of computer resources. The advantages and limitations of the cost-effective same level different basis (SLDB) and selected normal modes (SNM) protocols are elucidated for carboxylated (4,4) armchair and (8,0) zigzag single-wall carbon nanotubes (SWNTs) with varying numbers of COOH groups on the tips of the tubes. While armchair-COOH tubes exhibit C═O stretching frequencies in the standard range of 1720–1760 cm–1, zigzag-COOH tubes display a surprising C═O band around 1660 cm–1 with much higher intensity, in addition to the higher-frequency C═O mode. This low-frequency C═O peak is very unusual for a standalone COOH group and is a fingerprint of zigzag tubes.\",\"PeriodicalId\":58,\"journal\":{\"name\":\"The Journal of Physical Chemistry \",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.7810,\"publicationDate\":\"2012-11-16\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"13\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Physical Chemistry \",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/JP3089947\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Physical Chemistry ","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/JP3089947","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes
Calculations of the full structure and spectra of large nanotubes can be very demanding of computer resources. The advantages and limitations of the cost-effective same level different basis (SLDB) and selected normal modes (SNM) protocols are elucidated for carboxylated (4,4) armchair and (8,0) zigzag single-wall carbon nanotubes (SWNTs) with varying numbers of COOH groups on the tips of the tubes. While armchair-COOH tubes exhibit C═O stretching frequencies in the standard range of 1720–1760 cm–1, zigzag-COOH tubes display a surprising C═O band around 1660 cm–1 with much higher intensity, in addition to the higher-frequency C═O mode. This low-frequency C═O peak is very unusual for a standalone COOH group and is a fingerprint of zigzag tubes.
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