A theoretical study on pristine and doped germanium carbide nanoclusters
DOI: 10.1007/S10854-014-2148-Z
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摘要: The influence of carbon and silicon atoms doping on the structural electronic properties (GeC)12 nanocluster is investigated through density functional theory calculations. Moreover responses both pristine doped nanoclusters are scrutinized under electric fields with strengths 0–100 × 10−4 a.u. variations energy gap electrophilicity index by increasing field strength also investigated. It shown that considered clusters nearly insensitive to applied they stable molecules over entire range external fields. Therefore it seems could be promising candidates for nanoelectronic applications.
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Liang Hong, Haoliang Wang, Jingxin Cheng, Lingli Tang, Jijun Zhao, None, Lowest-energy structures of (MgO)n (n=2–7) clusters from a topological method and first-principles calculations Computational and Theoretical Chemistry. ,vol. 980, pp. 62- 67 ,(2012) , 10.1016/J.COMPTC.2011.11.015
Volker Linss, Thorsten Halm, Walter Hoyer, Frank Richter, Norbert Schell, Analysis of the biaxial strain state of Al-doped c-BN films using diffraction experiments with synchrotron radiation Vacuum. ,vol. 70, pp. 1- 9 ,(2003) , 10.1016/S0042-207X(02)00205-1
Amit Jain, Vijay Kumar, Yoshiyuki Kawazoe, Ring structures of small ZnO clusters Computational Materials Science. ,vol. 36, pp. 258- 262 ,(2006) , 10.1016/J.COMMATSCI.2005.06.008
Jamal Kakemam, Ali Ahmadi Peyghan, Electronic, energetic, and structural properties of C- and Si-doped Mg12O12 nano-cages Computational Materials Science. ,vol. 79, pp. 352- 355 ,(2013) , 10.1016/J.COMMATSCI.2013.06.036
J.H. Lee, B.S. Lee, F.T.K. Au, J. Zhang, Y. Zeng, Vibrational and dynamic analysis of C60 and C30 fullerenes using FEM Computational Materials Science. ,vol. 56, pp. 131- 140 ,(2012) , 10.1016/J.COMMATSCI.2012.01.019
Abraham F. Jalbout, Endohedral metallo [80] fullerene interactions with small polar molecules Computational Materials Science. ,vol. 44, pp. 1065- 1070 ,(2009) , 10.1016/J.COMMATSCI.2008.07.038
Su-Fang Wang, Li-Yong Chen, Jian-Min Zhang, Ke-Wei Xu, Electronic and magnetic properties of single-wall GeC nanotubes filled with iron nanowires Superlattices and Microstructures. ,vol. 51, pp. 754- 764 ,(2012) , 10.1016/J.SPMI.2012.03.023
Sumio Iijima, Helical microtubules of graphitic carbon Nature. ,vol. 354, pp. 56- 58 ,(1991) , 10.1038/354056A0
Ehsan Shakerzadeh, A Theoretical Study on the Influence of Carbon and Silicon Doping on the Structural and Electronic Properties of (BeO) 12 Nanocluster Journal of Inorganic and Organometallic Polymers and Materials. ,vol. 24, pp. 694- 705 ,(2014) , 10.1007/S10904-014-0035-Y
Robert Fabiański, Lucyna Firlej, Ahmed Zahab, Bogdan Kuchta, Relationships between crystallinity, oxygen diffusion and electrical conductivity of evaporated C70 thin films Solid State Sciences. ,vol. 4, pp. 1009- 1015 ,(2002) , 10.1016/S1293-2558(02)01358-4