Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis

Journal of Molecular Modeling

Volumn 21, Issue 7, 2015, Pages

  Srivastava, Anurag ^a   Sharma, Vikash ^a   Kaur, Kamalpreet ^a   Khan, Md Shahzad ^a   Ahuja, Rajeev ^b   Rao, V K ^c  

^a INDIAN INSTITUTE OF INFORMATION TECHNOLOGY AND MANAGEMENT   (India)

^b UPPSALA UNIVERSITY   (Sweden)

^c DEFENCE RESEARCH AND DEVELOPMENT ESTABLISHMENT   (India)

Author keywords

Band structure; Conductance; First principles; HCN; Sensor; SWCNT

Indexed keywords

HYDROGEN CYANIDE; SINGLE WALLED NANOTUBE;

ADSORPTION; ARTICLE; CONDUCTANCE; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSPORT; ENERGY; HYBRIDIZATION; PRIORITY JOURNAL; TEMPERATURE;

EID: 84931274347     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-015-2720-3     Document Type: Article

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